Terbufos_CONF502_water

Title:	Terbufos_CONF502_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390924
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_CONF502_water
S	3.026977	-0.177003	0.996061
S	0.042875	0.018481	1.291688
S	-0.800432	0.652911	-1.953909
P	-1.400178	0.504319	-0.123611
O	-2.515889	-0.611387	0.159692
O	-2.098646	1.796606	0.501786
C	3.197498	-1.341432	-0.424818
C	1.953779	-2.197159	-0.606846
C	3.512155	-0.575203	-1.700971
C	4.384378	-2.214716	-0.029955
C	1.564269	0.781621	0.603995
C	-2.340974	-1.975071	-0.272270
C	-3.148393	2.506629	-0.196442
C	-3.678752	-2.662927	-0.218820
C	-3.256852	3.886722	0.395501
H	1.687813	-2.725572	0.308208
H	1.092084	-1.608903	-0.923639
H	2.141757	-2.941896	-1.383920
H	2.684473	0.064873	-2.011690
H	3.694618	-1.280541	-2.516729
H	4.400993	0.045834	-1.587815
H	4.582616	-2.934974	-0.825752
H	5.292658	-1.627505	0.117047
H	4.188410	-2.776243	0.884624
H	1.682905	1.766934	1.050966
H	1.443956	0.913226	-0.472131
H	-1.935740	-1.990358	-1.286033
H	-1.621180	-2.464143	0.387042
H	-2.910428	2.558782	-1.260628
H	-4.080720	1.952247	-0.081400
H	-3.551591	-3.707681	-0.503999
H	-4.102982	-2.640917	0.784986
H	-4.388997	-2.210913	-0.910730
H	-2.339096	4.456607	0.251548
H	-4.065194	4.422997	-0.101535
H	-3.485878	3.853045	1.460630

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	1.844958
S1	C11	1.792258
S2	C11	1.835741
S2	P4	2.078825
S3	P4	1.931778
P4	O5	1.603082
P4	O6	1.596554
O5	C12	1.441118
O6	C13	1.446936
C7	C9	1.521408
C7	C10	1.525525
C7	C8	1.520605
C8	H18	1.092617
C8	H17	1.090377
C8	H16	1.089625
C9	H20	1.093735
C9	H19	1.091467
C9	H21	1.090195
C10	H24	1.090949
C10	H23	1.091512
C10	H22	1.091496
C11	H26	1.090799
C11	H25	1.088439
C12	C14	1.505209
C12	H27	1.091862
C12	H28	1.091782
C13	H29	1.091714
C13	H30	1.090783
C13	C15	1.505595
C14	H32	1.089992
C14	H33	1.089727
C14	H31	1.090416
C15	H34	1.089847
C15	H36	1.089994
C15	H35	1.089978

Solvation input


CPCM Dielectric	-0.01730622Eh
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	-2042.18825668	Eh
Nuclear Repulsion	1681.77354953	Eh
Electronic Energy	-3723.96180621	Eh
One Electron Energy	-6158.78913419	Eh
Two Electron Energy	2434.82732798	Eh
Potential Energy	-4079.16252006	Eh
Kinetic Energy	2036.97426338	Eh
Virial Ratio	2.00255968
Dispersion correction	-0.017049041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.65659	-3.27483	-0.61824
y	-8.51030	7.97545	-0.53485
z	-6.63377	6.23017	-0.40361
μ [Debye]			2.31735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18825668	Eh
Final Single Point Energy	-2042.20530572
CPCM Dielectric	-0.01730622	Eh
Nuclear Repulsion	1681.77354953	Eh
Dispersion correction	-0.017049041	Eh

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