Terbufos_CONF340_octanol

Title:	Terbufos_CONF340_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391379
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_CONF340_octanol
S	2.901631	0.038809	0.877021
S	-0.073282	0.219334	1.320593
S	-1.045982	0.595105	-1.922318
P	-1.611204	0.425004	-0.084252
O	-2.539849	-0.819386	0.293696
O	-2.613591	1.549478	0.450118
C	3.049448	-1.216761	-0.467757
C	4.271003	-2.036057	-0.063508
C	1.818466	-2.107222	-0.540304
C	3.296056	-0.531230	-1.803416
C	1.395861	0.936008	0.490406
C	-2.148919	-2.166125	-0.032456
C	-2.526301	2.922724	0.033112
C	-3.363365	-3.049006	0.087904
C	-1.334700	3.644430	0.613800
H	4.463325	-2.798390	-0.820722
H	5.167931	-1.419845	0.018036
H	4.120820	-2.546593	0.888383
H	0.935633	-1.556060	-0.863518
H	1.600026	-2.575692	0.418761
H	1.987918	-2.901608	-1.271945
H	2.449217	0.082238	-2.114065
H	4.182017	0.103453	-1.772484
H	3.446909	-1.283028	-2.582393
H	1.525829	1.954425	0.851848
H	1.215340	0.981013	-0.583743
H	-1.748685	-2.197768	-1.048664
H	-1.361598	-2.487047	0.652977
H	-2.518468	2.972180	-1.057778
H	-3.454925	3.373768	0.379907
H	-3.776375	-3.031936	1.096734
H	-4.142945	-2.754834	-0.614894
H	-3.078645	-4.076980	-0.138208
H	-1.409634	4.702918	0.361386
H	-1.300468	3.561915	1.699878
H	-0.390500	3.283398	0.204710

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	1.845734
S1	C11	1.794932
S2	C11	1.833361
S2	P4	2.093106
S3	P4	1.930517
P4	O5	1.598040
P4	O6	1.598366
O5	C12	1.439759
O6	C13	1.437817
C7	C10	1.521431
C7	C8	1.525405
C7	C9	1.521020
C8	H18	1.090550
C8	H17	1.091259
C8	H16	1.091564
C9	H21	1.093189
C9	H19	1.089789
C9	H20	1.089489
C10	H24	1.093052
C10	H23	1.090278
C10	H22	1.090863
C11	H25	1.088442
C11	H26	1.090142
C12	H28	1.092101
C12	C14	1.506268
C12	H27	1.092642
C13	H30	1.089059
C13	H29	1.092039
C13	C15	1.509295
C14	H31	1.090232
C14	H32	1.090049
C14	H33	1.090377
C15	H35	1.089746
C15	H34	1.090745
C15	H36	1.090510

Solvation input


CPCM Dielectric	-0.01604573Eh
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	-2042.19899590	Eh
Nuclear Repulsion	1707.88585507	Eh
Electronic Energy	-3750.08485097	Eh
One Electron Energy	-6210.71803905	Eh
Two Electron Energy	2460.63318808	Eh
Potential Energy	-4079.16906659	Eh
Kinetic Energy	2036.97007069	Eh
Virial Ratio	2.00256701
Dispersion correction	-0.018484872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.62580	-9.37754	0.24825
y	-8.49101	8.32453	-0.16648
z	-5.27989	5.09978	-0.18011
μ [Debye]			0.88704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1989959	Eh
Final Single Point Energy	-2042.21748077
CPCM Dielectric	-0.01604573	Eh
Nuclear Repulsion	1707.88585507	Eh
Dispersion correction	-0.018484872	Eh

Report data

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