dlpnoSP_H4

Title:	dlpnoSP_H4
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/64675
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_H4
Au	-0.055872	0.039418	-0.016020
C	0.532415	3.015191	0.349183
C	0.052746	2.001341	-0.512632
C	0.542653	4.386116	-0.457445
H	1.396731	5.044956	-0.258163
C	-0.532175	4.359263	0.540472
C	-0.246914	2.547708	-1.877994
H	-1.299787	2.347799	-2.163524
H	0.341210	1.945253	-2.599152
C	0.190717	4.043431	-1.903771
P	-0.154995	-2.222066	0.611693
C	-1.722140	-3.075582	0.158105
C	1.179040	-3.246064	-0.138845
C	0.016663	-2.477656	2.427444
H	-0.807888	-1.962883	2.946966
H	-0.011515	-3.554541	2.666880
H	0.973127	-2.046786	2.765634
H	-2.571543	-2.549715	0.623642
H	-1.700268	-4.122513	0.506261
H	-1.845238	-3.052581	-0.936940
H	1.094051	-3.204941	-1.236828
H	1.094294	-4.292723	0.200316
H	2.159710	-2.839796	0.158293
H	1.074610	4.178016	-2.547537
H	-0.604068	4.705706	-2.287253
C	-0.291989	5.035345	1.875761
H	-0.790213	6.022286	1.835331
H	-0.741436	4.465428	2.706827
H	0.775085	5.194154	2.092625
C	-2.000882	4.186656	0.208934
H	-2.443806	5.195586	0.112586
H	-2.199283	3.648313	-0.727431
H	-2.523579	3.668617	1.030420
C	1.358615	2.688658	1.553538
C	2.726010	3.022533	1.585046
C	0.787942	2.001391	2.646389
C	3.515440	2.665952	2.691713
H	3.173734	3.555003	0.738672
C	1.578208	1.641770	3.748338
H	-0.278885	1.750896	2.623381
C	2.944911	1.973025	3.772693
H	4.579012	2.927222	2.704972
H	1.125107	1.109178	4.591411
H	3.561803	1.695557	4.634051

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	2.349076
Au1	C3	2.026712
C2	C6	1.725246
C2	C4	1.590657
C2	C34	1.496563
C2	C3	1.414461
C3	C7	1.500842
C4	C10	1.527466
C4	C6	1.466906
C4	H5	1.096920
C6	C26	1.515841
C6	C30	1.515523
C7	C10	1.558644
C7	H8	1.109068
C7	H9	1.108562
C10	H25	1.103336
C10	H24	1.101733
P11	C14	1.841669
P11	C13	1.841610
P11	C12	1.841243
C12	H19	1.103520
C12	H20	1.102182
C12	H18	1.102155
C13	H22	1.103498
C13	H23	1.102297
C13	H21	1.102035
C14	H16	1.103542
C14	H17	1.102200
C14	H15	1.102170
C26	H27	1.106307
C26	H28	1.103394
C26	H29	1.100408
C30	H31	1.106076
C30	H33	1.102912
C30	H32	1.098160
C34	C36	1.411498
C34	C35	1.407918
C35	C37	1.405369
C35	H38	1.095596
C36	C39	1.402904
C36	H40	1.096083
C37	C41	1.405051
C37	H42	1.095273
C39	C41	1.406485
C39	H43	1.095320
C41	H44	1.095209

Solvation input


CPCM Dielectric	-0.06676143Eh
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	-1133.96609666	Eh
Nuclear Repulsion	1771.98295561	Eh
Electronic Energy	-2905.94905227	Eh
One Electron Energy	-5107.30667669	Eh
Two Electron Energy	2201.35762442	Eh
Potential Energy	-2177.26315272	Eh
Kinetic Energy	1043.29705606	Eh
Virial Ratio	2.08690626
DLPNO-CCSD(T) CCSD Energy	-1137.63620259	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1137.80114605
T1 diagnostic	0.012283484

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	44.01166	-44.77412	-0.76246
y	131.81562	-131.73597	0.07966
z	86.65998	-87.05067	-0.39069
μ [Debye]			2.18702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1133.96609666	Eh
Final Single Point Energy	-1137.80114605
CPCM Dielectric	-0.06676143	Eh
Nuclear Repulsion	1771.98295561	Eh
DLPNO-CCSD(T) CCSD Energy	-1137.63620259	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1137.80114605

Report data

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