Terbufos_CONF306_water

Title:	Terbufos_CONF306_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391033
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_CONF306_water
S	1.934239	-0.580530	1.232969
S	0.241659	0.332965	-1.193622
S	-2.992236	0.128375	-1.533484
P	-1.602175	0.492119	-0.248974
O	-1.566009	-0.399348	1.075315
O	-1.607164	1.910520	0.494735
C	3.392405	-1.301185	0.365778
C	4.549649	-0.312538	0.364946
C	3.750838	-2.527203	1.200183
C	3.038224	-1.719022	-1.053329
C	1.414598	0.754938	0.154814
C	-2.049190	-1.757938	1.103519
C	-1.565217	3.142160	-0.258168
C	-1.203606	-2.716689	0.301994
C	-2.929512	3.781632	-0.311565
H	4.314115	0.597881	-0.188762
H	4.833360	-0.029070	1.378979
H	5.421303	-0.763652	-0.116478
H	2.944129	-3.261978	1.205414
H	3.981499	-2.263516	2.234118
H	4.636227	-3.006403	0.777401
H	3.888899	-2.239672	-1.500166
H	2.180407	-2.391631	-1.074722
H	2.819278	-0.862694	-1.693209
H	0.975938	1.535418	0.775655
H	2.271765	1.210392	-0.342071
H	-2.040296	-2.025393	2.158534
H	-3.085900	-1.773617	0.762385
H	-0.850722	3.780619	0.259910
H	-1.174840	2.965491	-1.263358
H	-1.578721	-3.727432	0.466807
H	-1.257805	-2.516579	-0.768181
H	-0.158781	-2.683910	0.609370
H	-3.640998	3.164117	-0.858897
H	-3.322790	3.968086	0.687965
H	-2.852277	4.741438	-0.822872

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	1.793299
S1	C7	1.843261
S2	C11	1.836335
S2	P4	2.077839
S3	P4	1.927316
P4	O6	1.601558
P4	O5	1.596798
O5	C12	1.442230
O6	C13	1.444147
C7	C10	1.521150
C7	C9	1.525721
C7	C8	1.522050
C8	H17	1.090463
C8	H16	1.091298
C8	H18	1.093185
C9	H21	1.091921
C9	H20	1.091676
C9	H19	1.091193
C10	H24	1.091183
C10	H23	1.090280
C10	H22	1.092880
C11	H26	1.090444
C11	H25	1.089502
C12	H27	1.088425
C12	H28	1.091506
C12	C14	1.508860
C13	H29	1.089283
C13	H30	1.092709
C13	C15	1.507673
C14	H33	1.089593
C14	H32	1.090072
C14	H31	1.090631
C15	H36	1.090242
C15	H34	1.089546
C15	H35	1.090180

Solvation input


CPCM Dielectric	-0.02162204Eh
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	-2042.18774042	Eh
Nuclear Repulsion	1712.35639767	Eh
Electronic Energy	-3754.54413809	Eh
One Electron Energy	-6219.96374134	Eh
Two Electron Energy	2465.41960325	Eh
Potential Energy	-4079.14771799	Eh
Kinetic Energy	2036.95997757	Eh
Virial Ratio	2.00256645
Dispersion correction	-0.018402708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.05139	-16.95986	2.09153
y	-5.52561	5.86060	0.33498
z	3.15818	-2.75403	0.40415
μ [Debye]			5.48114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18774042	Eh
Final Single Point Energy	-2042.20614313
CPCM Dielectric	-0.02162204	Eh
Nuclear Repulsion	1712.35639767	Eh
Dispersion correction	-0.018402708	Eh

Report data

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