Terbufos_CONF280_water

Title:	Terbufos_CONF280_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391052
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_CONF280_water
S	1.646414	-1.546589	-0.754254
S	0.773501	1.396350	-0.237298
S	-1.888484	-0.189761	-1.667072
P	-1.170807	0.671316	-0.097667
O	-1.142995	-0.176768	1.253990
O	-1.950637	1.983423	0.396378
C	2.951000	-1.552379	0.552424
C	4.156426	-0.720518	0.142948
C	2.385464	-1.072333	1.883134
C	3.343870	-3.023450	0.661096
C	1.536308	0.145196	-1.332466
C	-2.224617	-1.067587	1.614261
C	-2.318715	3.038491	-0.513120
C	-1.832795	-2.501104	1.364954
C	-3.550238	3.722654	0.019958
H	3.934416	0.346757	0.111439
H	4.953815	-0.856828	0.876986
H	4.544213	-1.020115	-0.831284
H	3.152333	-1.153781	2.657728
H	1.531318	-1.675143	2.193780
H	2.067717	-0.031766	1.838956
H	4.080589	-3.143602	1.457925
H	2.488997	-3.655715	0.909037
H	3.786329	-3.394085	-0.264144
H	2.514626	0.554945	-1.582284
H	0.957917	0.110220	-2.255562
H	-2.411350	-0.886992	2.672013
H	-3.135051	-0.809817	1.069642
H	-1.482259	3.735359	-0.590182
H	-2.507196	2.624935	-1.506230
H	-2.628334	-3.156202	1.720875
H	-1.683762	-2.695391	0.303555
H	-0.918936	-2.763419	1.899103
H	-4.400434	3.041559	0.054439
H	-3.385717	4.128730	1.018038
H	-3.810861	4.551364	-0.638127

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	1.846452
S1	C11	1.791253
S2	C11	1.829386
S2	P4	2.079785
S3	P4	1.928612
P4	O6	1.604319
P4	O5	1.595931
O5	C12	1.446810
O6	C13	1.440776
C7	C9	1.523504
C7	C10	1.526501
C7	C8	1.520761
C8	H16	1.090577
C8	H17	1.092347
C8	H18	1.090534
C9	H21	1.088896
C9	H19	1.093031
C9	H20	1.090617
C10	H23	1.091807
C10	H24	1.090509
C10	H22	1.091846
C11	H25	1.089683
C11	H26	1.089893
C12	C14	1.506867
C12	H27	1.089185
C12	H28	1.091762
C13	C15	1.506287
C13	H29	1.091431
C13	H30	1.092164
C14	H33	1.090533
C14	H31	1.090282
C14	H32	1.089278
C15	H35	1.090013
C15	H34	1.089914
C15	H36	1.089844

Solvation input


CPCM Dielectric	-0.01930048Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.18709062	Eh
Nuclear Repulsion	1722.84616242	Eh
Electronic Energy	-3765.03325304	Eh
One Electron Energy	-6241.62751012	Eh
Two Electron Energy	2476.59425708	Eh
Potential Energy	-4079.16166160	Eh
Kinetic Energy	2036.97457098	Eh
Virial Ratio	2.00255895
Dispersion correction	-0.017986099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.65479	-7.98177	0.67301
y	-6.08463	6.68006	0.59543
z	10.47964	-9.62200	0.85764
μ [Debye]			3.15739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18709062	Eh
Final Single Point Energy	-2042.20507672
CPCM Dielectric	-0.01930048	Eh
Nuclear Repulsion	1722.84616242	Eh
Dispersion correction	-0.017986099	Eh

Report data

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