Terbufos_CONF610_water

Title:	Terbufos_CONF610_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390865
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_CONF610_water
S	2.086398	-1.163760	-0.726383
S	-0.276366	0.365241	-1.797791
S	-3.327458	0.416888	-0.674098
P	-1.488153	0.401018	-0.103486
O	-1.009590	-0.776359	0.859440
O	-0.982879	1.593770	0.829846
C	3.157637	-0.825718	0.737572
C	2.312243	-0.439646	1.943070
C	3.862155	-2.153899	0.996727
C	4.181236	0.254000	0.416050
C	1.412733	0.469983	-1.120143
C	-1.194133	-2.157383	0.483630
C	-1.537259	2.922747	0.759148
C	-2.352045	-2.759605	1.238230
C	-1.172565	3.654163	-0.509010
H	1.736995	0.472076	1.774954
H	1.617595	-1.235551	2.211272
H	2.960996	-0.256163	2.802965
H	4.492289	-2.448556	0.156412
H	3.152378	-2.959615	1.192113
H	4.502933	-2.058742	1.875588
H	3.714168	1.219610	0.216870
H	4.851880	0.388880	1.268223
H	4.787355	-0.015263	-0.449279
H	1.422871	1.128088	-0.252626
H	1.994545	0.954500	-1.903449
H	-1.341117	-2.246377	-0.595436
H	-0.256799	-2.656390	0.721520
H	-2.620403	2.865399	0.880029
H	-1.129013	3.432056	1.630020
H	-2.430750	-3.816875	0.983757
H	-2.208590	-2.686180	2.316225
H	-3.294683	-2.279543	0.977295
H	-1.515984	4.685556	-0.424209
H	-0.094371	3.671867	-0.669346
H	-1.649771	3.219661	-1.386925

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	1.845261
S1	C11	1.810521
S2	P4	2.083357
S2	C11	1.822974
S3	P4	1.925849
P4	O6	1.596580
P4	O5	1.594511
O5	C12	1.443093
O6	C13	1.441706
C7	C9	1.525638
C7	C8	1.522159
C7	C10	1.522144
C8	H18	1.092687
C8	H17	1.089923
C8	H16	1.091059
C9	H20	1.091392
C9	H19	1.090881
C9	H21	1.091809
C10	H22	1.090976
C10	H23	1.092774
C10	H24	1.090265
C11	H26	1.089417
C11	H25	1.088940
C12	H27	1.092661
C12	H28	1.088207
C12	C14	1.507598
C13	H30	1.088337
C13	H29	1.091376
C13	C15	1.508707
C14	H32	1.089974
C14	H33	1.089547
C14	H31	1.090308
C15	H35	1.090194
C15	H34	1.090367
C15	H36	1.089611

Solvation input


CPCM Dielectric	-0.02085080Eh
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	-2042.18719364	Eh
Nuclear Repulsion	1730.38800850	Eh
Electronic Energy	-3772.57520214	Eh
One Electron Energy	-6255.85546724	Eh
Two Electron Energy	2483.28026510	Eh
Potential Energy	-4079.15854257	Eh
Kinetic Energy	2036.97134892	Eh
Virial Ratio	2.00256059
Dispersion correction	-0.019233963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.11783	-17.02598	2.09185
y	-0.93141	1.66035	0.72894
z	13.09474	-12.01730	1.07744
μ [Debye]			6.26133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18719364	Eh
Final Single Point Energy	-2042.20642761
CPCM Dielectric	-0.0208508	Eh
Nuclear Repulsion	1730.3880085	Eh
Dispersion correction	-0.019233963	Eh

Report data

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