dlpnoSP_Q4

Title:	dlpnoSP_Q4
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/64670
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_Q4
C	-0.817285	-0.882409	2.379097
H	-0.544971	-1.876215	1.983147
H	-1.927556	-0.903489	2.463259
C	-0.450188	0.223747	1.426923
C	-0.166268	1.430057	2.129765
C	-1.153246	1.742824	3.335534
H	-1.159499	2.810167	3.577568
H	-2.140174	1.272236	3.275199
C	0.023172	0.962867	3.690491
H	0.854875	1.456714	4.206233
C	-0.100237	-0.565474	3.727336
Au	-0.188357	0.014667	-0.563394
P	0.172042	-0.190324	-2.879584
C	-0.777772	1.027451	-3.881542
C	1.933310	0.090165	-3.338122
C	-0.258471	-1.834773	-3.585116
H	-1.327229	-2.036814	-3.406454
H	-0.055451	-1.853404	-4.669518
H	0.339720	-2.613426	-3.084291
H	-1.856640	0.873887	-3.717033
H	-0.545600	0.901214	-4.952968
H	-0.510024	2.047897	-3.562541
H	2.243445	1.087213	-2.985099
H	2.057394	0.028193	-4.432716
H	2.562873	-0.671943	-2.850634
C	-0.883689	-1.034191	4.967480
H	-1.022567	-2.129314	4.936446
H	-0.335117	-0.788016	5.893653
H	-1.880355	-0.561436	5.019965
C	1.307398	-1.197022	3.704567
H	1.886661	-0.893669	4.594760
H	1.235674	-2.298734	3.700074
H	1.867589	-0.885966	2.803220
C	0.607263	2.546268	1.503375
C	0.048084	3.821389	1.292371
C	1.922706	2.286234	1.056339
C	0.790091	4.820794	0.641756
H	-0.976863	4.029083	1.618744
C	2.663262	3.284923	0.406932
H	2.359704	1.296144	1.229377
C	2.096988	4.555029	0.197903
H	0.344146	5.807577	0.478176
H	3.683518	3.073529	0.069347
H	2.674682	5.337076	-0.306241

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C11	1.559601
C1	C4	1.504984
C1	H3	1.113656
C1	H2	1.103894
C4	Au12	2.018324
C4	C5	1.424704
C5	C9	1.640128
C5	C6	1.589285
C5	C34	1.495541
C6	C9	1.455434
C6	H8	1.095043
C6	H7	1.094459
C9	C11	1.533758
C9	H10	1.096177
C11	C30	1.542987
C11	C26	1.539951
Au12	P13	2.353008
P13	C15	1.841466
P13	C14	1.840935
P13	C16	1.840470
C14	H21	1.103537
C14	H22	1.102162
C14	H20	1.102090
C15	H24	1.103346
C15	H23	1.102231
C15	H25	1.102181
C16	H18	1.103400
C16	H17	1.102263
C16	H19	1.102252
C26	H29	1.104353
C26	H27	1.104330
C26	H28	1.104233
C30	H33	1.105892
C30	H31	1.104542
C30	H32	1.104053
C34	C36	1.413453
C34	C35	1.408239
C35	C37	1.404523
C35	H38	1.095524
C36	C39	1.402688
C36	H40	1.095987
C37	C41	1.405566
C37	H42	1.095156
C39	C41	1.406246
C39	H43	1.095250
C41	H44	1.095212

Solvation input


CPCM Dielectric	-0.06805673Eh
Parameters:
Epsilon	8.9300
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
Au	2.1700
P	2.1200

Total SCF energy

	Value	Units
Total Energy	-1133.97159119	Eh
Nuclear Repulsion	1755.94033475	Eh
Electronic Energy	-2889.91192594	Eh
One Electron Energy	-5074.92491056	Eh
Two Electron Energy	2185.01298462	Eh
Potential Energy	-2177.25555241	Eh
Kinetic Energy	1043.28396122	Eh
Virial Ratio	2.08692516
DLPNO-CCSD(T) CCSD Energy	-1137.63838948	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1137.80212706
T1 diagnostic	0.012271543

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	51.50911	-51.87865	-0.36954
y	83.61545	-84.10795	-0.49251
z	111.59551	-111.85187	-0.25636
μ [Debye]			1.69530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1133.97159119	Eh
Final Single Point Energy	-1137.80212706
CPCM Dielectric	-0.06805673	Eh
Nuclear Repulsion	1755.94033475	Eh
DLPNO-CCSD(T) CCSD Energy	-1137.63838948	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1137.80212706

Report data

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