Terbufos_CONF395_water

Title:	Terbufos_CONF395_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390975
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_CONF395_water
S	1.643325	-1.049196	1.122394
S	0.366998	0.937668	-0.871724
S	-2.731528	0.849655	-1.903590
P	-1.614948	0.587859	-0.358734
O	-1.654960	-0.841418	0.358698
O	-1.951337	1.446202	0.948194
C	3.284777	-1.317960	0.324999
C	3.547199	-2.809075	0.511771
C	3.247790	-0.975335	-1.156805
C	4.353686	-0.503164	1.039423
C	1.240313	0.651995	0.717226
C	-1.431982	-2.039834	-0.410028
C	-2.476360	2.786536	0.870073
C	-1.509123	-3.217619	0.524103
C	-1.461701	3.796468	0.392955
H	2.801017	-3.417759	-0.000714
H	4.525115	-3.059538	0.096192
H	3.554978	-3.092348	1.565766
H	3.109198	0.092641	-1.330490
H	2.455277	-1.513349	-1.677082
H	4.201001	-1.250531	-1.614675
H	5.328895	-0.691229	0.583769
H	4.167998	0.569796	0.969184
H	4.418703	-0.767712	2.094877
H	0.639106	1.059110	1.529083
H	2.141598	1.263570	0.667369
H	-2.192033	-2.109096	-1.191278
H	-0.450617	-1.988876	-0.886597
H	-3.360620	2.788362	0.230058
H	-2.797135	3.011868	1.885379
H	-1.356411	-4.133212	-0.047043
H	-0.737048	-3.168339	1.291560
H	-2.483778	-3.285128	1.007666
H	-1.890863	4.793717	0.493714
H	-0.549074	3.763367	0.988310
H	-1.199209	3.655633	-0.655007

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	1.844570
S1	C11	1.794612
S2	C11	1.835497
S2	P4	2.076929
S3	P4	1.924024
P4	O5	1.599732
P4	O6	1.599366
O5	C12	1.441131
O6	C13	1.441613
C7	C9	1.521349
C7	C8	1.525507
C7	C10	1.522124
C8	H18	1.091425
C8	H16	1.090837
C8	H17	1.091676
C9	H19	1.090847
C9	H21	1.092698
C9	H20	1.090057
C10	H23	1.091172
C10	H24	1.090044
C10	H22	1.092713
C11	H26	1.090332
C11	H25	1.089176
C12	H28	1.092150
C12	H27	1.092166
C12	C14	1.505234
C13	H30	1.088355
C13	C15	1.509019
C13	H29	1.091576
C14	H31	1.089880
C14	H32	1.089733
C14	H33	1.090111
C15	H36	1.089477
C15	H34	1.090338
C15	H35	1.090152

Solvation input


CPCM Dielectric	-0.02116484Eh
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	-2042.18976517	Eh
Nuclear Repulsion	1716.39192925	Eh
Electronic Energy	-3758.58169442	Eh
One Electron Energy	-6227.95681471	Eh
Two Electron Energy	2469.37512029	Eh
Potential Energy	-4079.16805271	Eh
Kinetic Energy	2036.97828754	Eh
Virial Ratio	2.00255844
Dispersion correction	-0.018255670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.78680	-18.77939	2.00741
y	-7.58256	7.72074	0.13818
z	6.23469	-5.30245	0.93224
μ [Debye]			5.63675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18976517	Eh
Final Single Point Energy	-2042.20802084
CPCM Dielectric	-0.02116484	Eh
Nuclear Repulsion	1716.39192925	Eh
Dispersion correction	-0.018255670	Eh

Report data

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