Terbufos_CONF642_water

Title:	Terbufos_CONF642_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390852
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_CONF642_water
S	1.994903	-1.555790	0.025839
S	-0.108183	-0.762211	-2.016250
S	-3.140269	0.284709	-1.354051
P	-1.315564	0.345381	-0.739386
O	-1.050704	-0.164439	0.752761
O	-0.599688	1.770221	-0.707061
C	3.040800	-0.465052	1.086937
C	2.226829	0.694368	1.644420
C	3.491098	-1.380877	2.221610
C	4.250737	0.037864	0.311902
C	1.584127	-0.495698	-1.382160
C	-1.469364	-1.478885	1.171803
C	-1.280321	2.977177	-0.299055
C	-2.687893	-1.392455	2.054830
C	-1.525740	3.034793	1.188284
H	2.861050	1.310607	2.286306
H	1.837630	1.345517	0.861150
H	1.386882	0.340837	2.242070
H	4.090218	-2.215629	1.854418
H	2.643997	-1.785276	2.778402
H	4.106885	-0.813957	2.922570
H	3.968961	0.684356	-0.520438
H	4.893441	0.624064	0.973392
H	4.841844	-0.788087	-0.084512
H	1.730688	0.556831	-1.147218
H	2.218845	-0.725316	-2.237569
H	-1.660828	-2.115476	0.304424
H	-0.619672	-1.905745	1.701081
H	-0.619509	3.781907	-0.614922
H	-2.213031	3.068692	-0.858635
H	-3.546426	-0.995037	1.514364
H	-2.943699	-2.392356	2.405963
H	-2.504200	-0.769268	2.930064
H	-1.905595	4.024926	1.440735
H	-2.268425	2.306955	1.514600
H	-0.606118	2.875636	1.752258

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	1.846494
S1	C11	1.809694
S2	C11	1.826749
S2	P4	2.077236
S3	P4	1.926407
P4	O6	1.594896
P4	O5	1.598928
O5	C12	1.441749
O6	C13	1.444463
C7	C8	1.522364
C7	C10	1.522351
C7	C9	1.526102
C8	H16	1.092705
C8	H18	1.089808
C8	H17	1.090405
C9	H19	1.091140
C9	H21	1.091759
C9	H20	1.091392
C10	H23	1.092826
C10	H22	1.090935
C10	H24	1.090297
C11	H26	1.089640
C11	H25	1.088345
C12	H27	1.092819
C12	H28	1.088265
C12	C14	1.507322
C13	C15	1.508551
C13	H29	1.088134
C13	H30	1.091537
C14	H31	1.089552
C14	H33	1.090018
C14	H32	1.090199
C15	H34	1.090131
C15	H36	1.090460
C15	H35	1.089868

Solvation input


CPCM Dielectric	-0.02036874Eh
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	-2042.18650266	Eh
Nuclear Repulsion	1736.02952163	Eh
Electronic Energy	-3778.21602429	Eh
One Electron Energy	-6267.19555140	Eh
Two Electron Energy	2488.97952711	Eh
Potential Energy	-4079.14696718	Eh
Kinetic Energy	2036.96046451	Eh
Virial Ratio	2.00256561
Dispersion correction	-0.019604121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.90201	-13.96080	1.94122
y	6.04789	-5.02633	1.02156
z	22.13887	-20.54148	1.59739
μ [Debye]			6.89739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18650266	Eh
Final Single Point Energy	-2042.20610678
CPCM Dielectric	-0.02036874	Eh
Nuclear Repulsion	1736.02952163	Eh
Dispersion correction	-0.019604121	Eh

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