Terbufos_CONF249_water

Title:	Terbufos_CONF249_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391080
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_CONF249_water
S	2.179141	0.373046	-1.060208
S	0.222171	-1.799656	-0.016201
S	-1.699299	0.316110	-1.862572
P	-1.216226	-0.293932	-0.096430
O	-2.304536	-1.098738	0.753661
O	-0.754392	0.852630	0.923076
C	3.345938	0.130090	0.352519
C	2.634172	0.334398	1.684190
C	4.006986	-1.237620	0.295459
C	4.389386	1.226788	0.154399
C	1.371711	-1.209787	-1.304334
C	-3.573652	-0.500101	1.109511
C	-0.567272	2.233897	0.554446
C	-4.662231	-0.925413	0.156852
C	-1.843240	3.023204	0.705675
H	3.355418	0.246635	2.500745
H	2.183089	1.325292	1.745775
H	1.854263	-0.407281	1.847226
H	4.785841	-1.291460	1.059295
H	4.475109	-1.423277	-0.671882
H	3.305109	-2.046980	0.499769
H	4.953149	1.086493	-0.768334
H	3.935614	2.219678	0.129656
H	5.095057	1.211850	0.987396
H	0.819783	-1.120679	-2.240663
H	2.091068	-2.018419	-1.430815
H	-3.780744	-0.846196	2.121104
H	-3.491639	0.588433	1.148673
H	0.205560	2.605827	1.225633
H	-0.180859	2.297672	-0.462479
H	-4.499286	-0.528947	-0.844345
H	-4.737868	-2.011083	0.096196
H	-5.617483	-0.544461	0.518671
H	-2.615230	2.672901	0.020343
H	-2.229545	2.974654	1.723872
H	-1.642879	4.070304	0.474551

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	1.848307
S1	C11	1.793572
S2	C11	1.824465
S2	P4	2.083897
S3	P4	1.929966
P4	O5	1.598370
P4	O6	1.602276
O5	C12	1.447636
O6	C13	1.441805
C7	C10	1.526690
C7	C8	1.523713
C7	C9	1.520155
C8	H16	1.093005
C8	H17	1.090477
C8	H18	1.088543
C9	H21	1.090613
C9	H19	1.092227
C9	H20	1.090576
C10	H24	1.091824
C10	H22	1.090389
C10	H23	1.091949
C11	H26	1.089659
C11	H25	1.090540
C12	H28	1.092321
C12	C14	1.507798
C12	H27	1.089031
C13	C15	1.507969
C13	H30	1.089733
C13	H29	1.089079
C14	H33	1.090204
C14	H31	1.089097
C14	H32	1.089991
C15	H35	1.090098
C15	H36	1.090863
C15	H34	1.090120

Solvation input


CPCM Dielectric	-0.01920783Eh
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	-2042.18507649	Eh
Nuclear Repulsion	1740.07326126	Eh
Electronic Energy	-3782.25833774	Eh
One Electron Energy	-6275.75924219	Eh
Two Electron Energy	2493.50090444	Eh
Potential Energy	-4079.16689414	Eh
Kinetic Energy	2036.98181765	Eh
Virial Ratio	2.00255440
Dispersion correction	-0.019098859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.41603	-7.87533	0.54069
y	8.95910	-8.40714	0.55195
z	10.32343	-8.91248	1.41095
μ [Debye]			4.08889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18507649	Eh
Final Single Point Energy	-2042.20417534
CPCM Dielectric	-0.01920783	Eh
Nuclear Repulsion	1740.07326126	Eh
Dispersion correction	-0.019098859	Eh

Report data

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