SP_E2b_PBE0D4

Title:	SP_E2b_PBE0D4
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/114553
Program:	Orca 6.1.x - STABLE
Author:	García-Padilla, Eduardo
Formula:	C10H18AuNO2P
Calculation type:	Single point
Method:	DFT ( pbe0 )

JOB |

Atomic coordinates [Å]

33
SP_E2b_PBE0D4
P	0.030572	-0.118198	-3.387132
Au	-0.129129	0.061498	-1.040937
C	-1.483006	0.397756	-4.293867
H	-1.713919	1.439604	-4.053733
H	-1.334314	0.298017	-5.374231
H	-2.325067	-0.227679	-3.983711
C	0.359745	-1.820479	-3.998091
H	-0.445503	-2.485963	-3.673841
H	0.420282	-1.829461	-5.091411
H	1.303178	-2.182209	-3.578947
C	1.368331	0.893187	-4.140674
H	2.333907	0.586002	-3.728561
H	1.379338	0.762959	-5.227884
H	1.205996	1.948476	-3.903051
C	-0.281918	0.238926	1.019932
C	-0.108005	-1.046476	1.808137
H	0.736408	-1.621711	1.413487
C	-0.559402	1.414332	1.608770
H	-0.711704	2.321837	1.030158
H	-0.676021	1.556421	2.685204
N	1.210576	-0.120722	3.794769
C	2.549782	-0.165758	3.205581
H	2.475996	0.157051	2.164791
H	3.206723	0.503999	3.760382
H	2.922640	-1.189936	3.259814
C	0.099401	-0.979369	3.341659
H	0.298713	-1.997100	3.701840
C	-1.052363	-0.438469	4.162658
O	-2.203589	-0.704768	4.212699
O	-0.472787	0.566577	5.045565
C	0.803122	0.671578	4.732244
H	1.415641	1.402775	5.246510
H	-0.984845	-1.690896	1.664339

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
P1	Au2	2.358480
P1	C3	1.838286
P1	C7	1.838311
P1	C11	1.838566
Au2	C15	2.074128
C3	H5	1.095100
C3	H4	1.093816
C3	H6	1.093816
C7	H9	1.095032
C7	H10	1.093890
C7	H8	1.093815
C11	H12	1.093863
C11	H13	1.095037
C11	H14	1.093825
C15	C18	1.343617
C15	C16	1.517818
C16	C26	1.548938
C16	H33	1.097635
C16	H17	1.095298
C18	H19	1.086993
C18	H20	1.092016
N21	C26	1.475565
N21	C22	1.463777
N21	C31	1.293297
C22	H23	1.092197
C22	H25	1.091286
C22	H24	1.089931
C26	H27	1.097831
C26	C28	1.514322
C28	O29	1.182684
C28	O30	1.457927
O30	C31	1.318006
C31	H32	1.083650

Solvation input


CPCM Dielectric	-0.09279370179692Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
P	2.1200
Au	2.1700
C	1.8500
H	1.2000
N	1.8900
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1073.49979518311557	Eh
Nuclear Repulsion	1259.17155301131265	Eh
Electronic Energy	-2332.57740858564921	Eh
One Electron Energy	-4006.07321602080401	Eh
Two Electron Energy	1673.49580743515457	Eh
Potential Energy	-2052.78662957068718	Eh
Kinetic Energy	979.28683438757162	Eh
Virial Ratio	2.09620568508354

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	21.601093365	-17.984645979	3.616447386
y	-13.749458147	13.064124138	-0.685334009
z	135.777921050	-132.998479695	2.779441355
μ [Debye]			11.723633382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1073.49979518	Eh
Dispersion correction	-0.03300134	Eh
Final Single Point Energy	-1073.53279652	Eh
CPCM Dielectric	-0.0927937	Eh
Nuclear Repulsion	1259.17155301	Eh

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