Terbufos_CONF265_octanol

Title:	Terbufos_CONF265_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391436
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_CONF265_octanol
S	2.976293	-0.308291	1.021098
S	-0.015651	-0.302413	1.291501
S	-1.003980	0.547103	-1.869552
P	-1.457721	0.463996	0.007536
O	-2.729214	-0.430021	0.391777
O	-1.796655	1.864513	0.699077
C	3.225073	-1.232859	-0.557944
C	4.457215	-2.091023	-0.287162
C	2.027900	-2.113222	-0.885602
C	3.507486	-0.261158	-1.695762
C	1.470626	0.629210	0.748758
C	-3.175554	-1.548831	-0.398409
C	-2.716575	2.801021	0.100184
C	-2.314765	-2.772984	-0.208825
C	-2.497316	4.149419	0.734533
H	4.703786	-2.664033	-1.183445
H	5.329818	-1.485287	-0.035298
H	4.289115	-2.801435	0.523835
H	1.134701	-1.527769	-1.105949
H	1.794253	-2.799160	-0.071584
H	2.250551	-2.709190	-1.774554
H	2.655748	0.386415	-1.909147
H	4.369155	0.371164	-1.480442
H	3.719909	-0.816803	-2.612552
H	1.537017	1.543238	1.336531
H	1.359147	0.910529	-0.299177
H	-4.194526	-1.735277	-0.061892
H	-3.217289	-1.257464	-1.449621
H	-2.545022	2.848320	-0.977586
H	-3.736582	2.448656	0.266926
H	-2.249936	-3.062688	0.840260
H	-2.760766	-3.603761	-0.757128
H	-1.304544	-2.630023	-0.594451
H	-3.199853	4.864062	0.304904
H	-2.667105	4.122657	1.811231
H	-1.488653	4.519055	0.548163

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	1.846643
S1	C11	1.794467
S2	C11	1.836167
S2	P4	2.077382
S3	P4	1.932937
P4	O5	1.601125
P4	O6	1.598297
O5	C12	1.440607
O6	C13	1.442904
C7	C10	1.522692
C7	C8	1.525760
C7	C9	1.521717
C8	H18	1.091173
C8	H17	1.091690
C8	H16	1.091999
C9	H21	1.093155
C9	H19	1.090464
C9	H20	1.089829
C10	H24	1.092872
C10	H22	1.091028
C10	H23	1.090260
C11	H26	1.090750
C11	H25	1.088730
C12	C14	1.508460
C12	H28	1.091642
C12	H27	1.089178
C13	H29	1.092362
C13	H30	1.091961
C13	C15	1.506204
C14	H31	1.090280
C14	H32	1.090754
C14	H33	1.090730
C15	H36	1.090305
C15	H35	1.090332
C15	H34	1.090346

Solvation input


CPCM Dielectric	-0.01515135Eh
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	-2042.20003615	Eh
Nuclear Repulsion	1694.60838081	Eh
Electronic Energy	-3736.80841696	Eh
One Electron Energy	-6184.49646401	Eh
Two Electron Energy	2447.68804705	Eh
Potential Energy	-4079.15637952	Eh
Kinetic Energy	2036.95634337	Eh
Virial Ratio	2.00257428
Dispersion correction	-0.017696697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.67544	-7.40698	-0.73153
y	-5.21170	5.15205	-0.05965
z	-7.73878	7.26818	-0.47060
μ [Debye]			2.21612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20003615	Eh
Final Single Point Energy	-2042.21773285
CPCM Dielectric	-0.01515135	Eh
Nuclear Repulsion	1694.60838081	Eh
Dispersion correction	-0.017696697	Eh

Report data

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