Terbufos_CONF84_water

Title:	Terbufos_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390829
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_CONF84_water
S	1.822830	-0.977828	1.203828
S	0.270567	0.700652	-0.877195
S	-2.900418	0.568465	-1.664990
P	-1.674529	0.498056	-0.182455
O	-1.704389	-0.798168	0.752583
O	-1.870521	1.569370	0.991970
C	3.403579	-1.227992	0.288072
C	3.797674	-2.663565	0.620572
C	3.206860	-1.074932	-1.212617
C	4.466962	-0.262636	0.793669
C	1.264082	0.639938	0.665949
C	-2.070825	-2.099636	0.249901
C	-2.333829	2.911544	0.742098
C	-1.084674	-2.673629	-0.737744
C	-1.331943	3.772309	0.012250
H	4.750240	-2.897767	0.141480
H	3.923510	-2.812898	1.694331
H	3.058239	-3.379806	0.259364
H	2.973224	-0.047621	-1.496147
H	2.413941	-1.723352	-1.585477
H	4.133039	-1.342032	-1.727500
H	4.194541	0.779325	0.618930
H	4.649180	-0.391697	1.860544
H	5.407442	-0.441039	0.266980
H	0.689231	1.084967	1.476789
H	2.109118	1.306143	0.492693
H	-2.130649	-2.724179	1.139226
H	-3.069716	-2.041494	-0.186429
H	-3.278389	2.866435	0.196876
H	-2.537838	3.315542	1.731929
H	-0.075063	-2.696302	-0.329209
H	-1.385719	-3.696367	-0.967319
H	-1.068091	-2.117083	-1.674559
H	-0.365289	3.785091	0.516118
H	-1.183444	3.451922	-1.018322
H	-1.710782	4.794674	-0.011696

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	1.794068
S1	C7	1.843898
S2	C11	1.836315
S2	P4	2.075357
S3	P4	1.925012
P4	O5	1.598557
P4	O6	1.601687
O5	C12	1.442492
O6	C13	1.441708
C7	C8	1.525365
C7	C9	1.521247
C7	C10	1.522604
C8	H18	1.090980
C8	H17	1.091372
C8	H16	1.091678
C9	H21	1.092819
C9	H20	1.090043
C9	H19	1.091028
C10	H23	1.089992
C10	H22	1.091068
C10	H24	1.092580
C11	H25	1.089021
C11	H26	1.089923
C12	H28	1.091580
C12	H27	1.088362
C12	C14	1.509107
C13	H30	1.088393
C13	C15	1.509096
C13	H29	1.091556
C14	H33	1.089789
C14	H32	1.090562
C14	H31	1.089371
C15	H34	1.090168
C15	H35	1.089394
C15	H36	1.090561

Solvation input


CPCM Dielectric	-0.02035437Eh
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	-2042.18622366	Eh
Nuclear Repulsion	1719.69914692	Eh
Electronic Energy	-3761.88537058	Eh
One Electron Energy	-6234.72695696	Eh
Two Electron Energy	2472.84158638	Eh
Potential Energy	-4079.16602576	Eh
Kinetic Energy	2036.97980210	Eh
Virial Ratio	2.00255595
Dispersion correction	-0.018699272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.72210	-19.94688	1.77522
y	-5.06262	5.33843	0.27580
z	1.67992	-0.97956	0.70036
μ [Debye]			4.90111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18622366	Eh
Final Single Point Energy	-2042.20492293
CPCM Dielectric	-0.02035437	Eh
Nuclear Repulsion	1719.69914692	Eh
Dispersion correction	-0.018699272	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License