SP_D17

Title:	SP_D17
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396153
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H25AuO2P
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

46
SP_D17
Au	-0.426491	-3.050049	-0.001147
C	-1.211879	-1.163057	-0.194738
C	-0.589648	-0.054745	-0.626321
C	-0.089660	2.284016	-0.523453
C	-1.212435	1.327892	-0.738804
H	-1.555575	1.501201	-1.780772
C	0.855924	0.119251	-1.043148
H	0.940308	0.064041	-2.142823
H	1.521658	-0.646011	-0.621449
C	1.202762	1.536526	-0.572233
P	0.457580	-5.209642	0.228405
C	-0.770756	-6.544553	0.058589
C	1.744762	-5.614060	-0.996472
H	-2.271945	-1.003509	0.066622
C	1.249096	-5.521506	1.840017
H	0.509055	-5.390145	2.643171
H	1.656636	-6.542871	1.884987
H	2.063237	-4.798693	1.996438
H	-1.549882	-6.425458	0.825760
H	-0.294838	-7.530248	0.173860
H	-1.245360	-6.484590	-0.931864
H	1.326466	-5.531934	-2.010406
H	2.125093	-6.635287	-0.842481
H	2.576434	-4.900185	-0.903634
H	-2.084073	1.502142	-0.092163
H	1.574694	1.521652	0.470844
H	1.971852	2.054400	-1.163661
C	-0.211226	3.656164	-0.291870
C	-1.492623	4.268782	-0.235400
C	0.950394	4.475493	-0.095847
C	-1.623645	5.618442	0.002971
H	-2.393358	3.670782	-0.381966
C	0.834369	5.819500	0.148436
H	1.938369	4.018121	-0.138969
C	-0.477377	6.410974	0.202938
H	-2.614461	6.070328	0.041896
O	-0.499051	7.696765	0.445366
C	-1.736302	8.400140	0.526683
H	-2.276188	8.348604	-0.430227
H	-2.359646	7.998298	1.339071
H	-1.475500	9.441222	0.745319
O	1.843355	6.673842	0.348485
C	3.164596	6.175103	0.302461
H	3.397159	5.745424	-0.686267
H	3.826016	7.029824	0.486919
H	3.334565	5.414008	1.082256

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	2.344807
Au1	C2	2.053059
C2	C3	1.342308
C2	H14	1.103406
C3	C5	1.520592
C3	C7	1.514496
C4	C28	1.396853
C4	C5	1.490360
C4	C10	1.493812
C5	H25	1.099209
C5	H6	1.110621
C7	H8	1.104289
C7	H9	1.098480
C7	C10	1.533208
C10	H26	1.107504
C10	H27	1.099764
P11	C15	1.822375
P11	C13	1.822283
P11	C12	1.821986
C12	H20	1.100627
C12	H19	1.099896
C12	H21	1.099928
C13	H23	1.100577
C13	H22	1.099899
C13	H24	1.099961
C15	H16	1.099988
C15	H18	1.099887
C15	H17	1.100590
C28	C29	1.421432
C28	C30	1.434952
C29	C31	1.376797
C29	H32	1.091059
C30	C33	1.370945
C30	H34	1.089561
C31	H36	1.089694
C31	C35	1.407844
C33	O42	1.337151
C33	C35	1.439962
C35	O37	1.308625
O37	C38	1.425531
C38	H41	1.095295
C38	H40	1.100004
C38	H39	1.099913
O42	C43	1.412989
C43	H46	1.102831
C43	H45	1.096380
C43	H44	1.102857

Solvation input


CPCM Dielectric	-0.07808843828287Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1290.39009352404923	Eh
Nuclear Repulsion	1845.45922585240305	Eh
Electronic Energy	-3135.76526210312659	Eh
One Electron Energy	-5462.68987293244845	Eh
Two Electron Energy	2326.92461082932186	Eh
Potential Energy	-2485.48063909417669	Eh
Kinetic Energy	1195.09054557012746	Eh
Virial Ratio	2.07974253357385
Dispersion correction	-0.019201811	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1290.39009352	Eh
Final Single Point Energy	-1290.40929534
CPCM Dielectric	-0.07808844	Eh
Nuclear Repulsion	1845.45922585	Eh
Dispersion correction	-0.019201811	Eh

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