Terbufos_CONF17_octanol

Title:	Terbufos_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391507
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_CONF17_octanol
S	2.094212	-0.169893	-1.066930
S	-0.131788	-1.503440	0.661443
S	-1.786790	0.189253	-1.803413
P	-1.353296	0.076482	0.073110
O	-2.593907	-0.099780	1.072723
O	-0.609530	1.330622	0.724353
C	3.360058	-0.170353	0.277892
C	4.473635	0.715960	-0.274817
C	2.798066	0.446256	1.553005
C	3.889207	-1.571151	0.541831
C	1.031329	-1.577625	-0.749385
C	-3.838692	-0.715152	0.697068
C	-1.073752	2.674551	0.464309
C	-3.741285	-2.216584	0.588246
C	-0.142579	3.383659	-0.484948
H	5.259098	0.825256	0.476078
H	4.925629	0.290707	-1.171847
H	4.113930	1.718056	-0.517601
H	1.974465	-0.137823	1.960830
H	2.440332	1.461826	1.381969
H	3.580962	0.492911	2.314700
H	4.250443	-2.049104	-0.369583
H	4.724403	-1.517420	1.244154
H	3.138050	-2.219687	0.994684
H	0.448520	-1.721690	-1.659517
H	1.602383	-2.492068	-0.589891
H	-4.535742	-0.428517	1.483783
H	-4.191798	-0.277082	-0.238547
H	-2.092944	2.665932	0.071480
H	-1.101981	3.170804	1.433939
H	-3.360688	-2.664392	1.506555
H	-4.738678	-2.620523	0.408912
H	-3.106361	-2.527852	-0.241445
H	-0.481553	4.411732	-0.618184
H	0.876139	3.415536	-0.098017
H	-0.128486	2.904364	-1.463082

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	1.846866
S1	C11	1.792279
S2	P4	2.081915
S2	C11	1.829967
S3	P4	1.929242
P4	O6	1.596926
P4	O5	1.602938
O5	C12	1.438502
O6	C13	1.445431
C7	C10	1.520493
C7	C8	1.526791
C7	C9	1.523796
C8	H16	1.092127
C8	H17	1.090780
C8	H18	1.092029
C9	H19	1.088939
C9	H21	1.093290
C9	H20	1.090234
C10	H23	1.092564
C10	H24	1.090831
C10	H22	1.090691
C11	H25	1.090303
C11	H26	1.089838
C12	H27	1.089476
C12	C14	1.508519
C12	H28	1.091771
C13	H29	1.092310
C13	H30	1.089608
C13	C15	1.506986
C14	H33	1.090139
C14	H32	1.090926
C14	H31	1.090265
C15	H36	1.089343
C15	H34	1.090683
C15	H35	1.090192

Solvation input


CPCM Dielectric	-0.01646635Eh
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	-2042.19808869	Eh
Nuclear Repulsion	1735.25346981	Eh
Electronic Energy	-3777.45155850	Eh
One Electron Energy	-6266.39692836	Eh
Two Electron Energy	2488.94536986	Eh
Potential Energy	-4079.16609744	Eh
Kinetic Energy	2036.96800875	Eh
Virial Ratio	2.00256758
Dispersion correction	-0.018583888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.43682	-13.24845	0.18837
y	3.25174	-3.36934	-0.11760
z	6.07807	-4.97029	1.10777
μ [Debye]			2.87175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19808869	Eh
Final Single Point Energy	-2042.21667258
CPCM Dielectric	-0.01646635	Eh
Nuclear Repulsion	1735.25346981	Eh
Dispersion correction	-0.018583888	Eh

Report data

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