SP_TSCD6

Title:	SP_TSCD6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396115
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23AuOP
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

42
SP_TSCD6
Au	0.310493	-2.291411	0.205815
C	1.142349	-0.395747	-0.124318
C	0.695318	0.173486	-1.175022
C	0.468345	2.564088	-1.636649
C	1.724397	2.038633	-1.725873
H	2.559683	2.428624	-1.139648
C	-0.195865	0.328421	-2.349750
H	-1.040052	-0.370910	-2.254265
H	0.357069	0.060107	-3.262520
C	-0.634327	1.797475	-2.341710
P	-0.556151	-4.401138	0.641749
C	-2.146597	-4.364548	1.521492
C	-0.862108	-5.378876	-0.860106
H	1.896626	-0.015311	0.569932
C	0.535450	-5.428976	1.669739
H	0.698566	-4.937627	2.639864
H	0.081131	-6.417711	1.834044
H	1.506476	-5.552952	1.168903
H	-2.022408	-3.856642	2.488888
H	-2.510023	-5.389086	1.692589
H	-2.886322	-3.810807	0.925524
H	-1.581576	-4.852221	-1.503519
H	-1.266228	-6.367062	-0.593393
H	0.078871	-5.507461	-1.414235
H	2.007787	1.371444	-2.543395
H	-0.825698	2.184535	-3.354375
H	-1.568158	1.893972	-1.773212
C	0.131175	3.730797	-0.801900
C	-1.127392	4.355524	-0.912477
C	1.047349	4.278616	0.110813
C	-1.445943	5.473186	-0.160265
H	-1.872255	3.976076	-1.614984
C	0.735786	5.388216	0.887348
H	2.032668	3.825710	0.237953
C	-0.519571	6.000996	0.753776
H	-2.418645	5.959913	-0.259581
H	1.476328	5.768544	1.591783
O	-0.913472	7.076770	1.447956
C	-0.029779	7.661945	2.382832
H	0.237815	6.953933	3.184271
H	0.888622	8.030228	1.896709
H	-0.562898	8.512578	2.824621

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	C2	2.096310
Au1	P11	2.322081
C2	H14	1.093457
C2	C3	1.275869
C3	C7	1.482632
C4	C5	1.364452
C4	C28	1.473669
C4	C10	1.516803
C5	H6	1.092454
C5	H25	1.092608
C7	C10	1.533112
C7	H8	1.100379
C7	H9	1.100399
C10	H27	1.097516
C10	H26	1.100876
P11	C12	1.817912
P11	C13	1.818007
P11	C15	1.817913
C12	H19	1.099657
C12	H21	1.099545
C12	H20	1.100468
C13	H24	1.099561
C13	H22	1.099536
C13	H23	1.100436
C15	H16	1.099624
C15	H17	1.100454
C15	H18	1.099590
C28	C30	1.404466
C28	C29	1.409433
C29	C31	1.384365
C29	H32	1.091933
C30	H34	1.091853
C30	C33	1.389709
C31	C35	1.404357
C31	H36	1.092207
C33	H37	1.090541
C33	C35	1.403304
C35	O38	1.339527
O38	C39	1.413271
C39	H42	1.096800
C39	H41	1.102456
C39	H40	1.102357

Solvation input


CPCM Dielectric	-0.07090785727178Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1175.80649240776984	Eh
Nuclear Repulsion	1587.22654768475195	Eh
Electronic Energy	-2762.95654929500733	Eh
One Electron Energy	-4792.25512830695243	Eh
Two Electron Energy	2029.29857901194509	Eh
Potential Energy	-2256.86766415560214	Eh
Kinetic Energy	1081.06117174783208	Eh
Virial Ratio	2.08764103561943
Dispersion correction	-0.017596045	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1175.80649241	Eh
Final Single Point Energy	-1175.82408845
CPCM Dielectric	-0.07090786	Eh
Nuclear Repulsion	1587.22654768	Eh
Dispersion correction	-0.017596045	Eh

Report data

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