Terbufos_CONF607_water

Title:	Terbufos_CONF607_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390869
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_CONF607_water
S	1.598983	-1.505397	0.324870
S	-0.182233	0.418546	1.729858
S	-0.066709	1.823829	-1.401153
P	-1.114160	0.887656	-0.086004
O	-1.731615	-0.445465	-0.718186
O	-2.344744	1.668062	0.582162
C	3.271490	-1.450303	-0.448485
C	3.298742	-0.431418	-1.578241
C	4.335400	-1.138128	0.594298
C	3.475584	-2.855189	-1.007053
C	1.507625	0.092078	1.163844
C	-2.613430	-1.325276	0.017499
C	-3.367372	2.254439	-0.260786
C	-1.985100	-2.684614	0.184520
C	-3.254945	3.756593	-0.240203
H	3.110353	0.582457	-1.224208
H	4.283498	-0.433284	-2.052142
H	2.556802	-0.664902	-2.341454
H	4.224404	-0.134805	1.007707
H	5.325833	-1.189854	0.135853
H	4.309021	-1.851600	1.418579
H	2.708173	-3.116667	-1.737718
H	4.442387	-2.908539	-1.511585
H	3.469111	-3.609587	-0.219127
H	2.108976	0.107178	2.073124
H	1.829128	0.911056	0.520292
H	-2.873549	-0.900884	0.989266
H	-3.532395	-1.387044	-0.565030
H	-3.294416	1.873641	-1.281785
H	-4.320556	1.919531	0.145974
H	-2.711945	-3.353613	0.646269
H	-1.696975	-3.116506	-0.773776
H	-1.106693	-2.646160	0.827525
H	-2.307183	4.089513	-0.662418
H	-4.059428	4.184952	-0.838463
H	-3.345650	4.149713	0.772332

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	1.843473
S1	C11	1.806696
S2	P4	2.094256
S2	C11	1.811787
S3	P4	1.924368
P4	O6	1.603065
P4	O5	1.599411
O5	C12	1.446685
O6	C13	1.449195
C7	C9	1.522089
C7	C10	1.525568
C7	C8	1.521584
C8	H17	1.092854
C8	H16	1.090308
C8	H18	1.089717
C9	H19	1.090818
C9	H21	1.090494
C9	H20	1.092614
C10	H24	1.090865
C10	H23	1.091836
C10	H22	1.091404
C11	H26	1.090068
C11	H25	1.090248
C12	C14	1.506816
C12	H28	1.089794
C12	H27	1.091834
C13	C15	1.506496
C13	H29	1.092139
C13	H30	1.089117
C14	H33	1.089281
C14	H31	1.090447
C14	H32	1.089898
C15	H36	1.089953
C15	H34	1.089658
C15	H35	1.090229

Solvation input


CPCM Dielectric	-0.02260889Eh
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	-2042.18666595	Eh
Nuclear Repulsion	1712.61970820	Eh
Electronic Energy	-3754.80637415	Eh
One Electron Energy	-6221.11184569	Eh
Two Electron Energy	2466.30547154	Eh
Potential Energy	-4079.14684489	Eh
Kinetic Energy	2036.96017894	Eh
Virial Ratio	2.00256583
Dispersion correction	-0.017942391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.87825	-9.40413	-0.52588
y	-8.97933	8.37433	-0.60499
z	-3.83804	4.46233	0.62429
μ [Debye]			2.58254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18666595	Eh
Final Single Point Energy	-2042.20460834
CPCM Dielectric	-0.02260889	Eh
Nuclear Repulsion	1712.6197082	Eh
Dispersion correction	-0.017942391	Eh

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