SP_TSEF0

Title:	SP_TSEF0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485016
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

38
SP_TSEF0
Au	0.109741	-1.449249	0.069954
C	1.305236	0.918045	0.649738
C	0.120222	0.520792	0.827271
C	0.457904	3.174597	1.327634
C	1.747897	2.872338	1.615006
H	1.996962	2.370525	2.543002
C	-1.070218	1.219901	1.368167
H	-1.644313	0.583272	2.041970
H	-1.720320	1.477422	0.527660
C	-0.614340	2.510661	2.117623
P	-0.037378	-3.596184	-0.716686
C	1.570724	-4.371079	-1.008152
C	-0.906359	-4.708279	0.414133
H	2.301847	0.836793	0.256196
C	-0.922130	-3.724859	-2.288675
H	-0.409199	-3.127863	-3.044820
H	-0.959826	-4.768255	-2.610428
H	-1.937662	-3.343937	-2.166196
H	2.125890	-3.789462	-1.746256
H	1.430987	-5.390210	-1.376492
H	2.138445	-4.394635	-0.076304
H	-0.378601	-4.740647	1.368976
H	-0.951045	-5.712947	-0.012776
H	-1.919301	-4.338073	0.582151
H	2.568544	3.286711	1.040243
H	-1.490870	3.144465	2.249468
H	-0.231624	2.227220	3.098204
C	0.086124	3.981545	0.138742
C	-1.050692	4.792404	0.158954
C	0.867509	3.948788	-1.020538
C	-1.387772	5.565095	-0.945547
H	-1.667584	4.843795	1.048209
C	0.523729	4.711555	-2.126693
H	1.738923	3.305539	-1.065937
C	-0.604008	5.525786	-2.091736
H	-2.267171	6.198828	-0.908154
H	1.135118	4.666665	-3.021499
H	-0.871540	6.123749	-2.956213

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	C3	2.110616
Au1	P11	2.291239
C2	H14	1.074575
C2	C3	1.262373
C3	C7	1.482724
C4	C28	1.484200
C4	C5	1.355738
C4	C10	1.488153
C5	H6	1.083986
C5	H25	1.084214
C7	C10	1.560631
C7	H9	1.093344
C7	H8	1.090363
C10	H27	1.090114
C10	H26	1.089677
P11	C12	1.808703
P11	C15	1.808450
P11	C13	1.808490
C12	H21	1.091422
C12	H19	1.091460
C12	H20	1.092625
C13	H23	1.092523
C13	H22	1.091468
C13	H24	1.091482
C15	H16	1.091448
C15	H18	1.091516
C15	H17	1.092530
C28	C30	1.398415
C28	C29	1.396514
C29	H32	1.083500
C29	C31	1.389459
C30	C33	1.386931
C30	H34	1.084063
C31	H36	1.084601
C31	C35	1.389093
C33	H37	1.084661
C33	C35	1.391397
C35	H38	1.084644

Solvation input


CPCM Dielectric	-0.07168675122857Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
Au	2.1700
C	1.8500
H	1.2000
P	2.1200

Total SCF energy

	Value	Units
Total Energy	-1061.69588057698434	Eh
Nuclear Repulsion	1397.08062170810035	Eh
Electronic Energy	-2458.69844995966969	Eh
One Electron Energy	-4257.07208158473077	Eh
Two Electron Energy	1798.37363162506108	Eh
Potential Energy	-2029.68767503710114	Eh
Kinetic Energy	967.99179446011669	Eh
Virial Ratio	2.09680256243198

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-10.984612282	11.267292375	0.282680093
y	197.565181623	-198.967519299	-1.402337676
z	-20.871998280	20.953327862	0.081329582
μ [Debye]			3.642028012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1061.69588058	Eh
Dispersion correction	-0.10434695	Eh
Final Single Point Energy	-1061.80022753	Eh
CPCM Dielectric	-0.07168675	Eh
Nuclear Repulsion	1397.08062171	Eh

Report data

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