Terbufos_CONF45_octanol

Title:	Terbufos_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391316
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_CONF45_octanol
S	2.025513	0.274792	-0.929794
S	-0.103329	-1.600896	0.310175
S	-1.685364	0.570028	-1.782637
P	-1.352955	0.048389	0.044554
O	-2.606339	-0.361581	0.951810
O	-0.735011	1.179691	0.988810
C	3.411867	-0.033693	0.245631
C	2.913311	-0.566542	1.580573
C	4.423967	-0.988851	-0.372194
C	4.036494	1.345584	0.438093
C	1.130613	-1.278526	-1.003516
C	-3.331669	-1.603401	0.887097
C	-0.583351	2.555060	0.598025
C	-3.981449	-1.882389	-0.445698
C	-1.857476	3.334604	0.808497
H	2.518216	-1.579112	1.501046
H	3.746736	-0.601147	2.286921
H	2.135995	0.067914	2.006118
H	4.827067	-0.596475	-1.306514
H	3.991917	-1.970165	-0.576018
H	5.259073	-1.141798	0.316368
H	3.336892	2.043242	0.901361
H	4.906325	1.262605	1.093012
H	4.375168	1.778025	-0.504908
H	0.616371	-1.302441	-1.962991
H	1.805481	-2.134614	-0.975862
H	-2.669294	-2.423899	1.173179
H	-4.088302	-1.510999	1.665330
H	0.220595	2.938171	1.226390
H	-0.250543	2.612482	-0.439222
H	-4.618540	-1.058397	-0.765851
H	-3.254472	-2.085201	-1.230551
H	-4.608999	-2.768201	-0.338495
H	-1.681187	4.383593	0.565953
H	-2.660697	2.975591	0.163840
H	-2.193546	3.283084	1.844457

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	1.843574
S1	C11	1.794179
S2	P4	2.086207
S2	C11	1.830934
S3	P4	1.929049
P4	O6	1.597911
P4	O5	1.600675
O5	C12	1.439586
O6	C13	1.437829
C7	C10	1.526305
C7	C8	1.521367
C7	C9	1.522623
C8	H18	1.089882
C8	H17	1.093034
C8	H16	1.089827
C9	H19	1.090597
C9	H21	1.093121
C9	H20	1.091416
C10	H22	1.091232
C10	H24	1.091309
C10	H23	1.091975
C11	H26	1.090458
C11	H25	1.088857
C12	H27	1.092612
C12	H28	1.089348
C12	C14	1.508771
C13	H29	1.089929
C13	C15	1.508437
C13	H30	1.090844
C14	H32	1.088863
C14	H31	1.089654
C14	H33	1.090859
C15	H36	1.090326
C15	H34	1.091001
C15	H35	1.090705

Solvation input


CPCM Dielectric	-0.01712738Eh
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	-2042.19486956	Eh
Nuclear Repulsion	1735.48897369	Eh
Electronic Energy	-3777.68384326	Eh
One Electron Energy	-6266.76332571	Eh
Two Electron Energy	2489.07948245	Eh
Potential Energy	-4079.16612279	Eh
Kinetic Energy	2036.97125323	Eh
Virial Ratio	2.00256440
Dispersion correction	-0.017933404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.26932	-11.40893	0.86039
y	1.82526	-2.58771	-0.76245
z	6.61786	-5.58716	1.03070
μ [Debye]			3.92454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19486956	Eh
Final Single Point Energy	-2042.21280297
CPCM Dielectric	-0.01712738	Eh
Nuclear Repulsion	1735.48897369	Eh
Dispersion correction	-0.017933404	Eh

Report data

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