dlpnoSP_Q7

Title:	dlpnoSP_Q7
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/64669
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_Q7
C	0.680423	-2.448771	1.532279
H	1.714459	-2.809200	1.386392
H	0.037096	-3.141961	0.952712
C	0.426788	-1.010640	1.188118
C	0.240068	-0.235116	2.301900
C	0.239635	-1.042975	3.598384
H	1.047409	-0.710359	4.276042
H	-0.701054	-0.922648	4.167415
C	0.443647	-2.517073	3.187947
H	1.321871	-3.000108	3.637430
C	-0.689972	-3.402181	3.074780
Au	0.321556	-0.495120	-0.797417
P	0.186417	0.141002	-3.041401
C	-1.519775	0.132215	-3.737743
C	0.803223	1.851098	-3.344911
C	1.157406	-0.913970	-4.199350
H	0.781583	-1.949002	-4.149220
H	1.062990	-0.537028	-5.232270
H	2.218022	-0.905756	-3.899268
H	-1.934647	-0.886465	-3.665842
H	-1.506744	0.451652	-4.794155
H	-2.155410	0.816837	-3.152769
H	0.209377	2.562345	-2.747730
H	0.722584	2.108255	-4.415118
H	1.857199	1.916605	-3.028744
C	0.067935	1.231389	2.354641
C	-0.695150	1.833560	3.385205
C	0.675099	2.084368	1.397503
C	-0.877247	3.224429	3.433842
H	-1.174038	1.209956	4.147372
C	0.495344	3.472493	1.447042
H	1.310534	1.644932	0.619829
C	-0.287591	4.050851	2.463344
H	-1.482958	3.662503	4.234800
H	0.980256	4.108122	0.697687
H	-0.426577	5.136599	2.503469
C	-0.516527	-4.873715	3.159281
H	-0.984880	-5.190699	4.116841
H	-1.075505	-5.399577	2.365362
H	0.537996	-5.188197	3.173439
C	-2.042040	-2.837118	2.841841
H	-2.755741	-3.571047	2.440783
H	-2.425091	-2.476167	3.820868
H	-1.989982	-1.938033	2.196767

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	C9	1.673907
C1	C4	1.500333
C1	H3	1.109180
C1	H2	1.104727
C4	Au12	2.054065
C4	C5	1.369968
C5	C6	1.527582
C5	C26	1.477514
C6	C9	1.543711
C6	H8	1.105970
C6	H7	1.105601
C9	C11	1.442676
C9	H10	1.098469
C11	C37	1.484128
C11	C41	1.483794
Au12	P13	2.336317
P13	C15	1.843094
P13	C16	1.842995
P13	C14	1.842840
C14	H21	1.103728
C14	H20	1.102269
C14	H22	1.102240
C15	H24	1.103619
C15	H23	1.102339
C15	H25	1.102324
C16	H18	1.103596
C16	H17	1.102292
C16	H19	1.102281
C26	C28	1.418568
C26	C27	1.416676
C27	C29	1.403582
C27	H30	1.095041
C28	C31	1.400592
C28	H32	1.096202
C29	C33	1.404469
C29	H34	1.095595
C31	C33	1.407251
C31	H35	1.095763
C33	H36	1.095343
C37	H38	1.112095
C37	H39	1.104217
C37	H40	1.100508
C41	H43	1.111534
C41	H44	1.107784
C41	H42	1.099486

Solvation input


CPCM Dielectric	-0.08117014Eh
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	-1133.96441233	Eh
Nuclear Repulsion	1704.79000831	Eh
Electronic Energy	-2838.75442063	Eh
One Electron Energy	-4974.91736918	Eh
Two Electron Energy	2136.16294855	Eh
Potential Energy	-2177.20290762	Eh
Kinetic Energy	1043.23849530	Eh
Virial Ratio	2.08696565
DLPNO-CCSD(T) CCSD Energy	-1137.62701676	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1137.79155665
T1 diagnostic	0.012266192

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-39.69535	38.52047	-1.17487
y	25.20446	-29.41710	-4.21265
z	144.71523	-143.35044	1.36479
μ [Debye]			11.64503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1133.96441233	Eh
Final Single Point Energy	-1137.79155665
CPCM Dielectric	-0.08117014	Eh
Nuclear Repulsion	1704.79000831	Eh
DLPNO-CCSD(T) CCSD Energy	-1137.62701676	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1137.79155665

Report data

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