Terbufos_CONF161_octanol

Title:	Terbufos_CONF161_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391511
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_CONF161_octanol
S	1.718457	-1.459219	-0.643216
S	0.904050	1.471572	-0.069644
S	-1.693190	0.393961	-1.998140
P	-1.095295	0.892527	-0.233086
O	-1.382978	-0.179538	0.919351
O	-1.688961	2.223241	0.417992
C	3.228268	-1.604614	0.409305
C	3.234322	-0.579777	1.532744
C	3.136580	-3.014193	0.986900
C	4.476189	-1.467200	-0.451862
C	1.705297	0.257868	-1.171069
C	-1.625453	-1.582245	0.721404
C	-3.010891	2.720236	0.139000
C	-2.960791	-1.952152	1.318016
C	-4.105776	1.857071	0.716399
H	2.329015	-0.633058	2.137397
H	4.089895	-0.767126	2.186967
H	3.334375	0.440709	1.161594
H	2.255093	-3.135672	1.618682
H	4.016576	-3.215079	1.601496
H	3.102610	-3.775574	0.205170
H	4.542364	-0.487221	-0.927403
H	5.370347	-1.583515	0.165816
H	4.508175	-2.225067	-1.235165
H	2.717672	0.634879	-1.321035
H	1.206489	0.297517	-2.139648
H	-1.598406	-1.826293	-0.341814
H	-0.811270	-2.120789	1.205576
H	-3.027117	3.713593	0.584780
H	-3.132334	2.836318	-0.940222
H	-3.013112	-1.704684	2.378882
H	-3.782418	-1.452923	0.803117
H	-3.110714	-3.028240	1.219929
H	-3.963022	1.682791	1.783004
H	-5.059725	2.370387	0.587383
H	-4.182314	0.895528	0.208492

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	1.796438
S1	C7	1.846204
S2	C11	1.824339
S2	P4	2.087914
S3	P4	1.929109
P4	O6	1.595977
P4	O5	1.600061
O5	C12	1.437207
O6	C13	1.439562
C7	C9	1.526085
C7	C10	1.522432
C7	C8	1.520672
C8	H18	1.090484
C8	H17	1.093212
C8	H16	1.089966
C9	H20	1.092006
C9	H19	1.091295
C9	H21	1.091768
C10	H24	1.090389
C10	H23	1.092966
C10	H22	1.091273
C11	H25	1.090656
C11	H26	1.090196
C12	H27	1.091203
C12	C14	1.508610
C12	H28	1.089654
C13	H29	1.088917
C13	H30	1.092220
C13	C15	1.509045
C14	H31	1.090603
C14	H33	1.090900
C14	H32	1.090606
C15	H34	1.090137
C15	H35	1.090943
C15	H36	1.090134

Solvation input


CPCM Dielectric	-0.01667679Eh
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	-2042.19767784	Eh
Nuclear Repulsion	1713.35431443	Eh
Electronic Energy	-3755.55199227	Eh
One Electron Energy	-6222.30250488	Eh
Two Electron Energy	2466.75051261	Eh
Potential Energy	-4079.16142190	Eh
Kinetic Energy	2036.96374406	Eh
Virial Ratio	2.00256948
Dispersion correction	-0.017996943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.24049	-5.73485	0.50564
y	-12.77680	12.37417	-0.40262
z	11.30446	-10.28856	1.01590
μ [Debye]			3.06055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19767784	Eh
Final Single Point Energy	-2042.21567478
CPCM Dielectric	-0.01667679	Eh
Nuclear Repulsion	1713.35431443	Eh
Dispersion correction	-0.017996943	Eh

Report data

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