Terbufos_CONF134_water

Title:	Terbufos_CONF134_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391163
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_CONF134_water
S	2.727530	0.197944	1.121964
S	-0.278713	0.160521	1.137628
S	-0.845444	-0.068563	-2.219941
P	-1.581358	0.340376	-0.486140
O	-2.810260	-0.553889	0.014825
O	-2.195811	1.811658	-0.459303
C	3.101950	-1.160085	-0.072126
C	1.963103	-2.165974	-0.158762
C	3.420512	-0.587231	-1.445664
C	4.342345	-1.823518	0.518775
C	1.236252	0.960037	0.479588
C	-2.933590	-1.964848	-0.262350
C	-2.704456	2.438963	0.740892
C	-2.203050	-2.816472	0.745803
C	-1.870194	3.648395	1.072992
H	2.275391	-3.007284	-0.782564
H	1.693948	-2.556502	0.822566
H	1.070439	-1.737609	-0.615050
H	2.560416	-0.088566	-1.894860
H	3.708541	-1.395702	-2.121994
H	4.243984	0.125533	-1.402680
H	4.146051	-2.243890	1.506099
H	4.659074	-2.640568	-0.132180
H	5.177656	-1.126253	0.602322
H	1.238517	2.002174	0.794265
H	1.212741	0.936466	-0.610411
H	-4.003684	-2.162062	-0.233609
H	-2.582501	-2.166837	-1.276107
H	-3.736680	2.714742	0.528341
H	-2.717816	1.736768	1.576208
H	-2.437816	-3.863667	0.553124
H	-1.121407	-2.701924	0.677089
H	-2.515334	-2.587113	1.764638
H	-0.841545	3.372147	1.307467
H	-1.859941	4.365827	0.252625
H	-2.291035	4.146068	1.946811

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	1.846695
S1	C11	1.793695
S2	C11	1.835037
S2	P4	2.089463
S3	P4	1.927399
P4	O6	1.594661
P4	O5	1.600274
O5	C12	1.443205
O6	C13	1.446617
C7	C9	1.521923
C7	C10	1.525741
C7	C8	1.521937
C8	H16	1.092911
C8	H18	1.090204
C8	H17	1.089936
C9	H21	1.089948
C9	H19	1.090967
C9	H20	1.092707
C10	H23	1.091618
C10	H22	1.090895
C10	H24	1.091285
C11	H25	1.088612
C11	H26	1.090507
C12	H28	1.091680
C12	H27	1.088495
C12	C14	1.508418
C13	C15	1.506323
C13	H29	1.089366
C13	H30	1.091334
C14	H32	1.089860
C14	H33	1.090024
C14	H31	1.090347
C15	H36	1.090112
C15	H34	1.090601
C15	H35	1.089870

Solvation input


CPCM Dielectric	-0.01931866Eh
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	-2042.18644682	Eh
Nuclear Repulsion	1714.99588640	Eh
Electronic Energy	-3757.18233322	Eh
One Electron Energy	-6225.09729373	Eh
Two Electron Energy	2467.91496051	Eh
Potential Energy	-4079.15320137	Eh
Kinetic Energy	2036.96675454	Eh
Virial Ratio	2.00256248
Dispersion correction	-0.018742111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.81849	-10.24255	-0.42406
y	-7.92919	7.58109	-0.34811
z	3.36757	-2.31933	1.04824
μ [Debye]			3.00730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18644682	Eh
Final Single Point Energy	-2042.20518893
CPCM Dielectric	-0.01931866	Eh
Nuclear Repulsion	1714.9958864	Eh
Dispersion correction	-0.018742111	Eh

Report data

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