Terbufos_CONF431_gas

Title:	Terbufos_CONF431_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391660
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_CONF431_gas
S	1.773640	-0.807294	1.376802
S	0.779880	0.901039	-1.038905
S	-2.329675	0.907627	-2.169896
P	-1.251432	0.904328	-0.588277
O	-1.469414	-0.302919	0.444665
O	-1.385213	2.146547	0.411874
C	3.094490	-1.632530	0.387113
C	3.647428	-2.693407	1.337378
C	2.499351	-2.303137	-0.846495
C	4.196837	-0.659761	-0.004887
C	1.549620	0.806991	0.623243
C	-1.456054	-1.656747	-0.017301
C	-2.610057	2.879816	0.545614
C	-1.678635	-2.559071	1.170421
C	-3.683167	2.100881	1.272258
H	4.117275	-2.244427	2.212334
H	2.864435	-3.370475	1.683356
H	4.396067	-3.296595	0.819714
H	1.739129	-3.032736	-0.566206
H	3.279985	-2.830575	-1.400839
H	2.039594	-1.581223	-1.519769
H	3.863858	0.065286	-0.748841
H	4.585532	-0.118864	0.858847
H	5.026017	-1.211266	-0.453342
H	0.953416	1.385576	1.327477
H	2.501638	1.326568	0.524203
H	-2.235522	-1.788458	-0.772286
H	-0.491068	-1.871011	-0.484332
H	-2.335998	3.776798	1.100239
H	-2.958079	3.186103	-0.443689
H	-0.886475	-2.433301	1.907202
H	-2.637181	-2.358925	1.648591
H	-1.678295	-3.598998	0.843351
H	-4.021141	1.245347	0.688377
H	-3.332876	1.744763	2.240317
H	-4.545327	2.747079	1.440452

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	1.795537
S1	C7	1.845303
S2	C11	1.834143
S2	P4	2.080698
S3	P4	1.914194
P4	O5	1.603724
P4	O6	1.600409
O5	C12	1.430539
O6	C13	1.433811
C7	C9	1.525022
C7	C8	1.527810
C7	C10	1.521549
C8	H18	1.091912
C8	H16	1.089902
C8	H17	1.091421
C9	H21	1.088960
C9	H19	1.090328
C9	H20	1.093105
C10	H24	1.092158
C10	H22	1.090888
C10	H23	1.090729
C11	H25	1.089112
C11	H26	1.089086
C12	H27	1.093124
C12	H28	1.093263
C12	C14	1.508116
C13	H29	1.089630
C13	H30	1.092544
C13	C15	1.512057
C14	H33	1.090148
C14	H32	1.089732
C14	H31	1.089120
C15	H35	1.089340
C15	H36	1.090496
C15	H34	1.089533

Total SCF energy

	Value	Units
Total Energy	-2042.18137154	Eh
Nuclear Repulsion	1721.46683989	Eh
Electronic Energy	-3763.64821144	Eh
One Electron Energy	-6237.67762796	Eh
Two Electron Energy	2474.02941652	Eh
Potential Energy	-4079.19169168	Eh
Kinetic Energy	2037.01032014	Eh
Virial Ratio	2.00253855
Dispersion correction	-0.018665586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.69085	-9.98777	0.70309
y	-14.61471	14.28184	-0.33287
z	10.73138	-9.79491	0.93647
μ [Debye]			3.09443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18137154	Eh
Final Single Point Energy	-2042.20003713
Nuclear Repulsion	1721.46683989	Eh
Dispersion correction	-0.018665586	Eh

Report data

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