Terbufos_CONF28_octanol

Title:	Terbufos_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391422
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_CONF28_octanol
S	2.177751	0.204698	-1.092386
S	-0.004182	-1.562438	0.246300
S	-1.861123	0.443251	-1.797362
P	-1.339822	0.014706	0.009976
O	-2.510474	-0.442773	1.004540
O	-0.656157	1.186176	0.851204
C	3.360999	-0.055668	0.302629
C	3.843418	-1.496294	0.360829
C	4.525968	0.874129	-0.030028
C	2.736893	0.361099	1.629083
C	1.148629	-1.262001	-1.138054
C	-3.717137	-1.096103	0.569258
C	-1.210500	2.520781	0.849111
C	-3.508842	-2.552061	0.232019
C	-0.247347	3.477111	0.194007
H	4.640498	-1.579941	1.103671
H	3.056318	-2.188314	0.664587
H	4.246268	-1.830986	-0.596325
H	4.201906	1.911836	-0.134976
H	5.029539	0.581054	-0.952103
H	5.259487	0.843966	0.778714
H	2.407489	1.400293	1.605692
H	1.881453	-0.258729	1.892464
H	3.475928	0.264996	2.429155
H	0.567129	-1.193115	-2.058454
H	1.743141	-2.173366	-1.205072
H	-4.406534	-0.988464	1.405699
H	-4.136608	-0.554721	-0.281323
H	-2.177964	2.541239	0.341405
H	-1.382940	2.781503	1.893912
H	-2.879463	-2.684700	-0.648187
H	-3.066633	-3.101155	1.063734
H	-4.477983	-3.003171	0.014068
H	-0.647025	4.490492	0.257273
H	0.724377	3.469241	0.690241
H	-0.100721	3.236720	-0.859337

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	1.847683
S1	C11	1.792312
S2	P4	2.080184
S2	C11	1.826382
S3	P4	1.929216
P4	O6	1.596059
P4	O5	1.602770
O5	C12	1.439565
O6	C13	1.445154
C7	C8	1.520368
C7	C9	1.527199
C7	C10	1.524035
C8	H17	1.091186
C8	H16	1.092771
C8	H18	1.091078
C9	H21	1.092256
C9	H20	1.090733
C9	H19	1.092184
C10	H24	1.093400
C10	H22	1.090403
C10	H23	1.088730
C11	H25	1.090882
C11	H26	1.090194
C12	H27	1.089260
C12	C14	1.508950
C12	H28	1.092034
C13	H29	1.092781
C13	H30	1.090560
C13	C15	1.507114
C14	H31	1.090171
C14	H33	1.090980
C14	H32	1.090322
C15	H36	1.090330
C15	H34	1.091186
C15	H35	1.091127

Solvation input


CPCM Dielectric	-0.01630979Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.19825093	Eh
Nuclear Repulsion	1733.68188635	Eh
Electronic Energy	-3775.88013729	Eh
One Electron Energy	-6263.19418125	Eh
Two Electron Energy	2487.31404397	Eh
Potential Energy	-4079.15910341	Eh
Kinetic Energy	2036.96085248	Eh
Virial Ratio	2.00257118
Dispersion correction	-0.018563630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.24877	-13.06358	0.18519
y	2.23997	-2.60467	-0.36470
z	7.79801	-6.67392	1.12409
μ [Debye]			3.04049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19825093	Eh
Final Single Point Energy	-2042.21681456
CPCM Dielectric	-0.01630979	Eh
Nuclear Repulsion	1733.68188635	Eh
Dispersion correction	-0.018563630	Eh

Report data

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