dlpnoSP_TSQ4-7

Title:	dlpnoSP_TSQ4-7
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/64663
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_TSQ4-7
C	0.702681	-0.665476	2.223956
H	1.767975	-0.921238	2.354358
H	0.157980	-1.571981	1.901369
C	0.486233	0.533582	1.398764
C	0.374804	1.773157	1.936457
C	0.169924	1.896613	3.516866
H	0.746175	2.765188	3.871773
H	-0.904884	2.067700	3.707173
C	0.656697	0.647053	4.095194
H	1.683744	0.616760	4.484173
C	-0.008097	-0.588958	3.873027
Au	0.317444	0.135773	-0.629869
P	0.078274	-0.284282	-2.908083
C	-1.343213	0.597090	-3.678435
C	1.537984	0.226598	-3.908456
C	-0.182707	-2.055231	-3.339870
H	-1.100638	-2.419424	-2.850426
H	-0.277334	-2.166581	-4.433887
H	0.673452	-2.649175	-2.980828
H	-2.278105	0.278437	-3.189351
H	-1.393258	0.368158	-4.756882
H	-1.217909	1.682716	-3.535279
H	1.704213	1.308797	-3.782503
H	1.365521	-0.000295	-4.974601
H	2.430582	-0.314999	-3.555308
C	-1.525596	-0.588515	3.661788
H	-1.856708	-1.580464	3.313041
H	-2.026333	-0.378716	4.622765
H	-1.846471	0.159418	2.919751
C	0.516092	-1.818018	4.614173
H	0.038479	-1.870096	5.608099
H	0.258050	-2.741431	4.068922
H	1.609627	-1.783583	4.753731
C	0.392055	3.067995	1.217362
C	-0.463800	4.127568	1.598896
C	1.277405	3.275851	0.129627
C	-0.467490	5.337995	0.888866
H	-1.148204	4.002455	2.444927
C	1.274485	4.485798	-0.576590
H	1.975280	2.477901	-0.146831
C	0.397773	5.520856	-0.203094
H	-1.148927	6.140465	1.191005
H	1.966874	4.626204	-1.413892
H	0.397559	6.467903	-0.753205

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	1.797358
C1	C4	1.471575
C1	H3	1.105673
C1	H2	1.103300
C4	Au12	2.074149
C4	C5	1.355757
C5	C6	1.598409
C5	C34	1.481216
C6	C9	1.460415
C6	H8	1.104853
C6	H7	1.101112
C9	C11	1.420927
C9	H10	1.098657
C11	C26	1.532131
C11	C30	1.527959
Au12	P13	2.328928
P13	C15	1.841873
P13	C14	1.841435
P13	C16	1.841416
C14	H21	1.103613
C14	H22	1.102170
C14	H20	1.102164
C15	H24	1.103580
C15	H25	1.102167
C15	H23	1.102112
C16	H18	1.103733
C16	H17	1.102175
C16	H19	1.102129
C26	H28	1.103735
C26	H27	1.102371
C26	H29	1.101355
C30	H31	1.103954
C30	H32	1.102985
C30	H33	1.102942
C34	C36	1.417821
C34	C35	1.414479
C35	C37	1.403314
C35	H38	1.095368
C36	C39	1.400972
C36	H40	1.095529
C37	C41	1.405167
C37	H42	1.095264
C39	C41	1.406936
C39	H43	1.095532
C41	H44	1.095226

Solvation input


CPCM Dielectric	-0.07404642Eh
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	-1133.94202194	Eh
Nuclear Repulsion	1720.92207788	Eh
Electronic Energy	-2854.86409982	Eh
One Electron Energy	-5006.21095987	Eh
Two Electron Energy	2151.34686005	Eh
Potential Energy	-2177.16119903	Eh
Kinetic Energy	1043.21917709	Eh
Virial Ratio	2.08696432
DLPNO-CCSD(T) CCSD Energy	-1137.61276645	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1137.77992957
T1 diagnostic	0.013012298

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-14.96496	14.96182	-0.00314
y	88.92538	-90.53302	-1.60764
z	106.63767	-104.74771	1.88995
μ [Debye]			6.30675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1133.94202194	Eh
Final Single Point Energy	-1137.77992957
CPCM Dielectric	-0.07404642	Eh
Nuclear Repulsion	1720.92207788	Eh
DLPNO-CCSD(T) CCSD Energy	-1137.61276645	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1137.77992957

Report data

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