Terbufos_CONF288_water

Title:	Terbufos_CONF288_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391047
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_CONF288_water
S	1.951155	-0.058532	1.426865
S	-0.022841	-1.134612	-0.723106
S	-2.555668	0.466876	-1.970476
P	-1.575097	0.192667	-0.336060
O	-2.383249	-0.340701	0.935842
O	-0.937218	1.460432	0.395216
C	3.438022	-0.292704	0.356668
C	3.248242	0.408404	-0.983170
C	4.561355	0.383668	1.137730
C	3.754844	-1.765699	0.157477
C	0.778560	-1.315639	0.915391
C	-3.477849	-1.272330	0.816797
C	-0.098787	2.378233	-0.338311
C	-3.037485	-2.668381	0.451552
C	-0.870202	3.619368	-0.710260
H	2.433797	-0.027718	-1.559702
H	3.037288	1.469911	-0.850202
H	4.161771	0.319135	-1.576626
H	4.750431	-0.115441	2.088697
H	4.341559	1.433710	1.340458
H	5.481292	0.350222	0.550832
H	4.711059	-1.859992	-0.361673
H	3.836417	-2.296664	1.106631
H	3.009874	-2.271964	-0.457752
H	1.235922	-2.304140	0.897837
H	0.008446	-1.350311	1.686151
H	-3.950357	-1.261511	1.797108
H	-4.198217	-0.888098	0.092117
H	0.733990	2.607568	0.323437
H	0.316587	1.894682	-1.225897
H	-2.653046	-2.728486	-0.565903
H	-2.275438	-3.043672	1.135043
H	-3.900824	-3.331319	0.517364
H	-1.684076	3.394069	-1.398554
H	-1.282666	4.112389	0.170078
H	-0.198165	4.323245	-1.201923

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	C11	1.793573
S1	C7	1.846871
S2	P4	2.078695
S2	C11	1.832945
S3	P4	1.925623
P4	O5	1.598539
P4	O6	1.596522
O5	C12	1.442308
O6	C13	1.443394
C7	C10	1.519792
C7	C9	1.526242
C7	C8	1.524052
C8	H18	1.093021
C8	H17	1.090403
C8	H16	1.088996
C9	H21	1.091720
C9	H20	1.091786
C9	H19	1.090503
C10	H22	1.092133
C10	H24	1.090776
C10	H23	1.090629
C11	H25	1.089322
C11	H26	1.090114
C12	H27	1.088297
C12	H28	1.091662
C12	C14	1.508735
C13	H30	1.092779
C13	C15	1.507927
C13	H29	1.088128
C14	H33	1.090492
C14	H31	1.089321
C14	H32	1.090284
C15	H36	1.090325
C15	H34	1.089449
C15	H35	1.090042

Solvation input


CPCM Dielectric	-0.02021394Eh
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	-2042.18702085	Eh
Nuclear Repulsion	1725.07056133	Eh
Electronic Energy	-3767.25758218	Eh
One Electron Energy	-6245.29587869	Eh
Two Electron Energy	2478.03829651	Eh
Potential Energy	-4079.17060702	Eh
Kinetic Energy	2036.98358617	Eh
Virial Ratio	2.00255448
Dispersion correction	-0.018919672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.46486	-17.00646	1.45840
y	-1.13730	0.23688	-0.90043
z	3.06868	-2.24057	0.82811
μ [Debye]			4.83842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18702085	Eh
Final Single Point Energy	-2042.20594052
CPCM Dielectric	-0.02021394	Eh
Nuclear Repulsion	1725.07056133	Eh
Dispersion correction	-0.018919672	Eh

Report data

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