Terbufos_CONF605_octanol

Title:	Terbufos_CONF605_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391235
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_CONF605_octanol
S	2.920748	0.175555	-0.582363
S	-0.012584	0.127187	-1.179064
S	-3.319554	0.228556	-1.075147
P	-1.719536	0.418760	-0.021338
O	-1.566969	-0.544390	1.250629
O	-1.492494	1.801720	0.752420
C	3.209550	-1.251507	0.553618
C	3.404005	-0.748655	1.977825
C	2.063957	-2.248296	0.485673
C	4.497322	-1.884981	0.037960
C	1.307511	0.787374	-0.080094
C	-2.273097	-1.795883	1.356930
C	-1.961932	3.063360	0.239218
C	-1.794325	-2.852331	0.390628
C	-1.208459	3.546079	-0.976370
H	2.517700	-0.239821	2.360967
H	3.601725	-1.590955	2.645591
H	4.245264	-0.058760	2.048829
H	1.892844	-2.601071	-0.531339
H	1.132973	-1.823011	0.859936
H	2.296051	-3.115249	1.109584
H	4.385237	-2.262784	-0.979340
H	5.332397	-1.181900	0.051178
H	4.769576	-2.727692	0.676866
H	1.103227	0.537950	0.960096
H	1.318361	1.871413	-0.172775
H	-2.108034	-2.113700	2.385475
H	-3.342234	-1.614389	1.231378
H	-3.030324	2.987627	0.026821
H	-1.835130	3.756968	1.069123
H	-0.731803	-3.063038	0.505495
H	-2.339585	-3.775722	0.591861
H	-1.986301	-2.580536	-0.647269
H	-1.556020	4.551207	-1.219758
H	-0.134921	3.603697	-0.794745
H	-1.383749	2.918913	-1.850194

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	1.846717
S1	C11	1.796978
S2	C11	1.840172
S2	P4	2.083034
S3	P4	1.925292
P4	O6	1.600883
P4	O5	1.602758
O5	C12	1.440886
O6	C13	1.440654
C7	C8	1.522839
C7	C9	1.520062
C7	C10	1.524975
C8	H18	1.090281
C8	H16	1.091442
C8	H17	1.092920
C9	H19	1.089974
C9	H21	1.093042
C9	H20	1.089803
C10	H24	1.092010
C10	H22	1.090962
C10	H23	1.091718
C11	H25	1.089009
C11	H26	1.088048
C12	H27	1.089109
C12	H28	1.091676
C12	C14	1.509650
C13	H29	1.091929
C13	H30	1.088996
C13	C15	1.509435
C14	H32	1.091079
C14	H31	1.089286
C14	H33	1.089935
C15	H35	1.090317
C15	H34	1.091017
C15	H36	1.089785

Solvation input


CPCM Dielectric	-0.01793295Eh
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	-2042.19728511	Eh
Nuclear Repulsion	1709.46932305	Eh
Electronic Energy	-3751.66660817	Eh
One Electron Energy	-6213.75570525	Eh
Two Electron Energy	2462.08909708	Eh
Potential Energy	-4079.15313718	Eh
Kinetic Energy	2036.95585207	Eh
Virial Ratio	2.00257317
Dispersion correction	-0.018814621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.69391	-14.72899	0.96493
y	-8.42194	8.27996	-0.14198
z	9.90303	-8.26490	1.63813
μ [Debye]			4.84592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19728511	Eh
Final Single Point Energy	-2042.21609973
CPCM Dielectric	-0.01793295	Eh
Nuclear Repulsion	1709.46932305	Eh
Dispersion correction	-0.018814621	Eh

Report data

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