Terbufos_CONF321_octanol

Title:	Terbufos_CONF321_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391389
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_CONF321_octanol
S	1.724404	-1.470150	-0.540136
S	0.648178	1.444102	-0.782221
S	-1.784727	-0.634288	-1.952891
P	-1.191184	0.495904	-0.513149
O	-1.050388	-0.190102	0.927012
O	-2.161414	1.746007	-0.286374
C	3.064117	-1.189321	0.696084
C	2.777651	0.023198	1.568754
C	3.044108	-2.459446	1.542862
C	4.408099	-1.047446	-0.003781
C	1.619886	0.055156	-1.479396
C	-1.581058	-1.486518	1.249961
C	-1.981482	2.713454	0.770196
C	-3.055642	-1.432090	1.564617
C	-3.320962	3.329670	1.080060
H	2.825314	0.956029	1.007539
H	1.795462	-0.037772	2.037514
H	3.526945	0.083876	2.362574
H	3.833228	-2.407627	2.295955
H	3.221392	-3.354581	0.943477
H	2.094741	-2.583063	2.066623
H	4.444369	-0.172519	-0.655174
H	5.202158	-0.927034	0.737663
H	4.642201	-1.926630	-0.604744
H	2.606484	0.475567	-1.677895
H	1.181336	-0.203717	-2.442735
H	-1.377265	-2.180816	0.433569
H	-1.008759	-1.816169	2.116541
H	-1.565656	2.238614	1.660557
H	-1.275637	3.474424	0.429961
H	-3.390385	-2.420713	1.882503
H	-3.269803	-0.731935	2.372813
H	-3.644940	-1.148684	0.691613
H	-4.026972	2.584724	1.448299
H	-3.195886	4.085574	1.855813
H	-3.751224	3.817505	0.205012

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	1.844434
S1	C11	1.794350
S2	C11	1.832878
S2	P4	2.086799
S3	P4	1.924184
P4	O6	1.598603
P4	O5	1.601403
O5	C12	1.437568
O6	C13	1.443838
C7	C10	1.521916
C7	C9	1.526647
C7	C8	1.521124
C8	H16	1.089682
C8	H18	1.093286
C8	H17	1.090022
C9	H20	1.091769
C9	H19	1.092037
C9	H21	1.091286
C10	H23	1.093054
C10	H24	1.090378
C10	H22	1.091387
C11	H25	1.090652
C11	H26	1.089662
C12	C14	1.508764
C12	H28	1.089567
C12	H27	1.090907
C13	C15	1.506634
C13	H30	1.092269
C13	H29	1.091388
C14	H32	1.090533
C14	H31	1.091091
C14	H33	1.090746
C15	H35	1.090334
C15	H34	1.090410
C15	H36	1.090329

Solvation input


CPCM Dielectric	-0.01885080Eh
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	-2042.19741324	Eh
Nuclear Repulsion	1730.85494807	Eh
Electronic Energy	-3773.05236131	Eh
One Electron Energy	-6257.18180627	Eh
Two Electron Energy	2484.12944496	Eh
Potential Energy	-4079.15660924	Eh
Kinetic Energy	2036.95919600	Eh
Virial Ratio	2.00257159
Dispersion correction	-0.018155503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.36716	-8.11305	1.25411
y	-2.39088	2.96201	0.57113
z	19.02500	-16.87539	2.14961
μ [Debye]			6.49020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19741324	Eh
Final Single Point Energy	-2042.21556874
CPCM Dielectric	-0.0188508	Eh
Nuclear Repulsion	1730.85494807	Eh
Dispersion correction	-0.018155503	Eh

Report data

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