Terbufos_CONF437_gas

Title:	Terbufos_CONF437_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391655
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_CONF437_gas
S	2.768379	-1.552700	-0.394167
S	-0.126934	-1.517436	0.638107
S	-1.466793	0.612810	-1.684090
P	-1.381133	0.075706	0.167239
O	-2.766240	-0.389055	0.827893
O	-0.927732	1.196033	1.212861
C	3.184769	0.216011	-0.082717
C	4.711005	0.234816	-0.170626
C	2.592046	1.126565	-1.148446
C	2.743557	0.643845	1.311802
C	1.023120	-1.591813	-0.793294
C	-3.645954	-1.282595	0.134258
C	-1.457692	2.529925	1.126471
C	-4.836684	-0.529488	-0.411196
C	-0.444233	3.465560	0.510992
H	5.076794	1.239765	0.049208
H	5.165177	-0.444995	0.552215
H	5.061185	-0.042649	-1.165115
H	2.967739	2.143025	-1.008778
H	1.504081	1.180762	-1.096218
H	2.867970	0.801970	-2.152185
H	1.662254	0.622838	1.426338
H	3.172531	-0.003329	2.076125
H	3.079035	1.666205	1.506906
H	0.732687	-0.832069	-1.519162
H	0.859535	-2.561091	-1.261772
H	-3.117162	-1.801241	-0.670175
H	-3.951432	-2.033559	0.863288
H	-2.388334	2.543167	0.553350
H	-1.696786	2.820624	2.149449
H	-5.533688	-1.226979	-0.876563
H	-5.367714	-0.004260	0.382350
H	-4.527670	0.194019	-1.164406
H	0.495524	3.447420	1.062629
H	-0.246394	3.198343	-0.525960
H	-0.827338	4.486313	0.529944

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	1.843562
S1	C11	1.790743
S2	P4	2.081546
S2	C11	1.837679
S3	P4	1.929569
P4	O5	1.603430
P4	O6	1.598133
O5	C12	1.432983
O6	C13	1.437911
C7	C8	1.528881
C7	C9	1.521909
C7	C10	1.523940
C8	H16	1.091811
C8	H17	1.091290
C8	H18	1.090239
C9	H21	1.090407
C9	H20	1.090565
C9	H19	1.092631
C10	H24	1.093541
C10	H22	1.087555
C10	H23	1.089515
C11	H25	1.090159
C11	H26	1.088913
C12	H27	1.093493
C12	C14	1.510804
C12	H28	1.090297
C13	H29	1.093041
C13	H30	1.090026
C13	C15	1.510406
C14	H33	1.089164
C14	H31	1.090355
C14	H32	1.089758
C15	H34	1.089851
C15	H35	1.088951
C15	H36	1.090443

Total SCF energy

	Value	Units
Total Energy	-2042.18033281	Eh
Nuclear Repulsion	1721.63238377	Eh
Electronic Energy	-3763.81271657	Eh
One Electron Energy	-6237.99907607	Eh
Two Electron Energy	2474.18635950	Eh
Potential Energy	-4079.18127232	Eh
Kinetic Energy	2037.00093951	Eh
Virial Ratio	2.00254266
Dispersion correction	-0.019249929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.65133	-7.13326	-0.48194
y	13.82097	-13.27155	0.54941
z	-0.15972	0.40326	0.24353
μ [Debye]			1.95806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18033281	Eh
Final Single Point Energy	-2042.19958274
Nuclear Repulsion	1721.63238377	Eh
Dispersion correction	-0.019249929	Eh

Report data

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