Terbufos_CONF645_gas

Title:	Terbufos_CONF645_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391578
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_CONF645_gas
S	2.242315	0.171341	-0.728115
S	-0.464057	-0.690332	-1.724701
S	-3.351661	0.600010	-0.906138
P	-1.624866	0.165425	-0.207128
O	-1.538117	-0.837402	1.040343
O	-0.755599	1.339332	0.436266
C	3.123062	-0.199645	0.846736
C	2.183054	-0.072014	2.040012
C	3.761048	-1.583059	0.793431
C	4.208641	0.871060	0.922396
C	1.049902	-1.184255	-0.843400
C	-2.555715	-1.814087	1.288866
C	-0.481716	2.516585	-0.332225
C	-2.469877	-3.000442	0.354438
C	0.431315	3.404806	0.474749
H	2.734874	-0.246610	2.967008
H	1.735088	0.918701	2.090556
H	1.367608	-0.795164	2.012142
H	3.015329	-2.376953	0.731070
H	4.344892	-1.762781	1.699543
H	4.427728	-1.678730	-0.063437
H	4.898641	0.805137	0.080555
H	3.782603	1.875390	0.935082
H	4.785886	0.744926	1.840305
H	1.456498	-2.011863	-1.424616
H	0.788346	-1.565376	0.142488
H	-2.399614	-2.120274	2.323195
H	-3.538631	-1.342461	1.220587
H	-0.004682	2.238923	-1.276009
H	-1.424104	3.020172	-0.562939
H	-2.696767	-2.719762	-0.673523
H	-1.481257	-3.459872	0.376891
H	-3.195190	-3.754108	0.662160
H	0.633313	4.319984	-0.081774
H	-0.018319	3.681467	1.428019
H	1.383213	2.909701	0.664247

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	C7	1.842146
S1	C11	1.809083
S2	P4	2.093520
S2	C11	1.820089
S3	P4	1.912930
P4	O6	1.596132
P4	O5	1.602926
O5	C12	1.432195
O6	C13	1.432311
C7	C10	1.526635
C7	C8	1.524406
C7	C9	1.524369
C8	H17	1.088460
C8	H16	1.092845
C8	H18	1.090264
C9	H20	1.092800
C9	H19	1.090987
C9	H21	1.089880
C10	H23	1.091031
C10	H22	1.090478
C10	H24	1.091640
C11	H26	1.088871
C11	H25	1.089985
C12	H27	1.089933
C12	H28	1.092345
C12	C14	1.512601
C13	H29	1.093337
C13	H30	1.093126
C13	C15	1.507902
C14	H33	1.090314
C14	H32	1.090390
C14	H31	1.089479
C15	H34	1.089987
C15	H35	1.089695
C15	H36	1.089563

Total SCF energy

	Value	Units
Total Energy	-2042.18054442	Eh
Nuclear Repulsion	1739.03332541	Eh
Electronic Energy	-3781.21386982	Eh
One Electron Energy	-6272.66785467	Eh
Two Electron Energy	2491.45398485	Eh
Potential Energy	-4079.18345799	Eh
Kinetic Energy	2037.00291357	Eh
Virial Ratio	2.00254179
Dispersion correction	-0.019687959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.15036	-19.99273	1.15763
y	-3.23504	2.56323	-0.67181
z	15.02608	-14.01879	1.00729
μ [Debye]			4.25785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18054442	Eh
Final Single Point Energy	-2042.20023238
Nuclear Repulsion	1739.03332541	Eh
Dispersion correction	-0.019687959	Eh

Report data

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