SP_E2b_B3LYPD3BJ

Title:	SP_E2b_B3LYPD3BJ
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/114550
Program:	Orca 6.1.x - STABLE
Author:	García-Padilla, Eduardo
Formula:	C10H18AuNO2P
Calculation type:	Single point
Method:	DFT ( b3lyp )

JOB |

Atomic coordinates [Å]

33
SP_E2b_B3LYPD3BJ
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	-0.09316453626242Eh
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	-1073.90683125518012	Eh
Nuclear Repulsion	1259.17155301131265	Eh
Electronic Energy	-2332.98407406322804	Eh
One Electron Energy	-4005.93851684012998	Eh
Two Electron Energy	1672.95444277690194	Eh
Potential Energy	-2053.92831451963093	Eh
Kinetic Energy	980.02148326445069	Eh
Virial Ratio	2.09579927541792

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	21.601093365	-17.974815434	3.626277931
y	-13.749458147	13.061011167	-0.688446980
z	135.777921050	-132.968513071	2.809407979
μ [Debye]			11.790388069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1073.90683126	Eh
Dispersion correction	-0.06855344	Eh
Final Single Point Energy	-1073.97538469	Eh
CPCM Dielectric	-0.09316454	Eh
Nuclear Repulsion	1259.17155301	Eh

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