dlpnoSP_H3

Title:	dlpnoSP_H3
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/64676
Program:	Orca 4.0.1.2 - RELEASE
Author:	García-Padilla, Eduardo
Formula:	C17H25AuP
Calculation type:	Single point
Method:	DLPNO-CCSD(T) TightPNO

JOB |

Atomic coordinates [Å]

44
dlpnoSP_H3
Au	0.253130	-0.490226	0.347965
C	0.777468	1.441811	0.813248
C	0.586384	2.404534	-0.185003
C	0.957352	3.985278	-0.444122
H	1.724602	4.521207	0.123926
C	-0.351480	3.748463	0.165637
C	0.587743	2.181555	-1.702840
H	-0.371454	1.885571	-2.160249
H	1.352356	1.440603	-1.984596
C	1.058981	3.658143	-1.935868
P	-0.368997	-2.700674	-0.129147
C	-0.355376	-3.798946	1.348574
C	-2.065057	-2.869104	-0.826390
C	0.727545	-3.537009	-1.349394
H	1.757730	-3.558383	-0.958358
H	0.378362	-4.568354	-1.529255
H	0.716531	-2.973248	-2.296276
H	0.658655	-3.813758	1.780313
H	-0.652829	-4.823371	1.066003
H	-1.057317	-3.404950	2.101567
H	-2.795781	-2.458131	-0.110871
H	-2.293466	-3.931758	-1.017586
H	-2.130556	-2.301540	-1.769106
H	2.097113	3.712313	-2.295135
H	0.417263	4.276962	-2.585757
C	-0.512180	4.136366	1.626015
H	-0.960106	5.145821	1.653123
H	-1.193206	3.447656	2.154233
H	0.441276	4.177137	2.172247
C	-1.672846	3.765669	-0.590080
H	-2.380626	3.051599	-0.136776
H	-2.103013	4.779243	-0.491246
H	-1.587104	3.545370	-1.662881
C	1.316974	1.740282	2.135284
C	2.437745	2.603735	2.284016
C	0.765857	1.133045	3.296773
C	2.974179	2.858814	3.551739
H	2.907012	3.030041	1.392674
C	1.273302	1.434538	4.564339
H	-0.084677	0.451001	3.185974
C	2.382715	2.292077	4.695470
H	3.852863	3.504660	3.649922
H	0.818355	0.986086	5.453541
H	2.795908	2.504088	5.687095

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Au1	P11	2.345370
Au1	C2	2.055282
C2	C34	1.458743
C2	C3	1.399948
C3	C6	1.675912
C3	C4	1.644236
C3	C7	1.534129
C4	C10	1.530572
C4	C6	1.463191
C4	H5	1.094793
C6	C30	1.522305
C6	C26	1.519538
C7	C10	1.567380
C7	H8	1.103127
C7	H9	1.101376
C10	H25	1.103220
C10	H24	1.099875
P11	C13	1.841504
P11	C14	1.841430
P11	C12	1.841208
C12	H19	1.103527
C12	H20	1.102249
C12	H18	1.102215
C13	H22	1.103612
C13	H23	1.102330
C13	H21	1.102190
C14	H16	1.103608
C14	H15	1.102110
C14	H17	1.102059
C26	H27	1.104704
C26	H28	1.103237
C26	H29	1.099595
C30	H32	1.105506
C30	H31	1.102875
C30	H33	1.098538
C34	C35	1.422603
C34	C36	1.421803
C35	C37	1.399982
C35	H38	1.093818
C36	C39	1.398257
C36	H40	1.095841
C37	C41	1.406819
C37	H42	1.094917
C39	C41	1.408320
C39	H43	1.094882
C41	H44	1.094987

Solvation input


CPCM Dielectric	-0.05838859Eh
Parameters:
Epsilon	8.9300
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Au	2.1700
C	1.8500
H	1.2000
P	2.1200

Total SCF energy

	Value	Units
Total Energy	-1133.92515023	Eh
Nuclear Repulsion	1744.81576241	Eh
Electronic Energy	-2878.74091265	Eh
One Electron Energy	-5052.73704579	Eh
Two Electron Energy	2173.99613314	Eh
Potential Energy	-2177.15895372	Eh
Kinetic Energy	1043.23380349	Eh
Virial Ratio	2.08693291
DLPNO-CCSD(T) CCSD Energy	-1137.59894475	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1137.76541755
T1 diagnostic	0.012405987

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.33246	-13.00961	-0.67714
y	139.43123	-139.37372	0.05752
z	38.23432	-39.15555	-0.92123
μ [Debye]			2.90977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1133.92515023	Eh
Final Single Point Energy	-1137.76541755
CPCM Dielectric	-0.05838859	Eh
Nuclear Repulsion	1744.81576241	Eh
DLPNO-CCSD(T) CCSD Energy	-1137.59894475	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1137.76541755

Report data

Creative Commons License

This HTML file

Creative Commons License