Terbufos_CONF231_gas

Title:	Terbufos_CONF231_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391799
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF231_gas
S	1.638041	-1.060364	-1.004242
S	0.668478	1.466739	0.512608
S	-1.714029	0.385627	-1.662302
P	-1.225235	0.663168	0.178221
O	-1.266402	-0.603372	1.145069
O	-2.126971	1.694060	1.014166
C	2.967430	-1.573783	0.157714
C	2.918345	-3.099738	0.090441
C	4.324021	-1.077328	-0.325168
C	2.692053	-1.107803	1.581103
C	1.580600	0.729038	-0.892493
C	-2.181552	-1.689254	0.930192
C	-2.478659	2.965672	0.452822
C	-1.473996	-2.868556	0.307618
C	-3.903989	2.954856	-0.047356
H	3.088560	-3.465430	-0.922796
H	3.694425	-3.521646	0.731728
H	1.956764	-3.483486	0.432428
H	4.534956	-1.419485	-1.338067
H	5.114838	-1.447751	0.332141
H	4.388610	0.012047	-0.316071
H	2.782837	-0.027609	1.685932
H	1.689641	-1.384219	1.905998
H	3.415406	-1.564046	2.261894
H	2.578418	1.166238	-0.846418
H	1.108763	1.070128	-1.813167
H	-2.580606	-1.937940	1.914023
H	-3.016842	-1.372011	0.301744
H	-2.345966	3.694666	1.252861
H	-1.791078	3.236585	-0.353347
H	-2.168538	-3.704906	0.220039
H	-1.102983	-2.621566	-0.685398
H	-0.631284	-3.191407	0.918890
H	-4.022735	2.250278	-0.869184
H	-4.599781	2.687283	0.747333
H	-4.173527	3.947424	-0.409887

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C11	1.793808
S1	C7	1.838754
S2	C11	1.830431
S2	P4	2.084152
S3	P4	1.924441
P4	O6	1.604578
P4	O5	1.593930
O5	C12	1.436249
O6	C13	1.433802
C7	C8	1.528226
C7	C9	1.523149
C7	C10	1.522828
C8	H16	1.090575
C8	H18	1.090347
C8	H17	1.091584
C9	H21	1.091326
C9	H20	1.093005
C9	H19	1.089738
C10	H23	1.089400
C10	H22	1.089059
C10	H24	1.093103
C11	H26	1.089318
C11	H25	1.090370
C12	C14	1.509631
C12	H27	1.090418
C12	H28	1.092382
C13	H29	1.090460
C13	C15	1.510583
C13	H30	1.093650
C14	H33	1.089977
C14	H32	1.088456
C14	H31	1.090660
C15	H36	1.090537
C15	H34	1.089005
C15	H35	1.089611

Total SCF energy

	Value	Units
Total Energy	-2042.17950944	Eh
Nuclear Repulsion	1738.62927808	Eh
Electronic Energy	-3780.80878752	Eh
One Electron Energy	-6272.41534094	Eh
Two Electron Energy	2491.60655342	Eh
Potential Energy	-4079.20521903	Eh
Kinetic Energy	2037.02570959	Eh
Virial Ratio	2.00253006
Dispersion correction	-0.018456952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.23017	-8.83049	0.39968
y	-10.66383	10.67061	0.00678
z	4.55367	-3.95009	0.60358
μ [Debye]			1.84012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17950944	Eh
Final Single Point Energy	-2042.19796639
Nuclear Repulsion	1738.62927808	Eh
Dispersion correction	-0.018456952	Eh

Report data

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