Terbufos_CONF299_octanol

Title:	Terbufos_CONF299_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391410
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_CONF299_octanol
S	1.873338	-0.541592	1.327423
S	0.341721	0.519801	-1.146423
S	-2.842664	0.115741	-1.775502
P	-1.577157	0.411669	-0.355093
O	-1.513025	-0.646354	0.840626
O	-1.791720	1.697709	0.572671
C	3.428624	-1.115326	0.521184
C	3.208106	-1.433384	-0.950606
C	4.528108	-0.075740	0.689602
C	3.787530	-2.387597	1.284314
C	1.361652	0.866551	0.340861
C	-1.356876	-2.055075	0.576301
C	-2.365332	2.922063	0.079111
C	-2.683913	-2.766412	0.670016
C	-1.426152	3.704709	-0.805726
H	3.001101	-0.538865	-1.540954
H	4.113371	-1.884410	-1.366069
H	2.385448	-2.134412	-1.096339
H	4.716841	0.142717	1.740790
H	4.289853	0.863319	0.186611
H	5.458375	-0.443792	0.249806
H	3.929740	-2.198006	2.350021
H	3.020447	-3.156213	1.174913
H	4.723413	-2.795211	0.895870
H	0.814573	1.547818	0.992117
H	2.222926	1.425512	-0.025727
H	-0.889593	-2.216253	-0.399180
H	-0.658492	-2.419804	1.328151
H	-3.298557	2.699292	-0.441842
H	-2.612336	3.488496	0.975855
H	-3.152439	-2.608088	1.642728
H	-3.373890	-2.438455	-0.107249
H	-2.525025	-3.838667	0.548313
H	-1.881833	4.670091	-1.029913
H	-0.471364	3.896004	-0.315165
H	-1.236319	3.202856	-1.754563

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	C11	1.793877
S1	C7	1.843395
S2	C11	1.836439
S2	P4	2.078458
S3	P4	1.925264
P4	O6	1.600213
P4	O5	1.597895
O5	C12	1.441785
O6	C13	1.439331
C7	C8	1.521826
C7	C10	1.526386
C7	C9	1.522488
C8	H18	1.090617
C8	H17	1.093407
C8	H16	1.091570
C9	H19	1.090110
C9	H20	1.091603
C9	H21	1.092831
C10	H24	1.092206
C10	H22	1.091742
C10	H23	1.091401
C11	H25	1.089750
C11	H26	1.090237
C12	H28	1.089057
C12	C14	1.508579
C12	H27	1.093570
C13	H30	1.089040
C13	C15	1.509149
C13	H29	1.091754
C14	H31	1.091216
C14	H33	1.090774
C14	H32	1.089846
C15	H35	1.090350
C15	H36	1.090039
C15	H34	1.090810

Solvation input


CPCM Dielectric	-0.01798186Eh
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	-2042.20049283	Eh
Nuclear Repulsion	1710.63979717	Eh
Electronic Energy	-3752.84029000	Eh
One Electron Energy	-6216.46170205	Eh
Two Electron Energy	2463.62141206	Eh
Potential Energy	-4079.15053415	Eh
Kinetic Energy	2036.95004132	Eh
Virial Ratio	2.00257760
Dispersion correction	-0.018074167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.88723	-16.99849	1.88874
y	-4.77886	5.16603	0.38718
z	4.57247	-3.97475	0.59772
μ [Debye]			5.13073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20049283	Eh
Final Single Point Energy	-2042.218567
CPCM Dielectric	-0.01798186	Eh
Nuclear Repulsion	1710.63979717	Eh
Dispersion correction	-0.018074167	Eh

Report data

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