Terbufos_CONF173_octanol

Title:	Terbufos_CONF173_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391505
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_CONF173_octanol
S	2.513675	-1.674114	0.352419
S	-0.236285	-0.663225	0.965787
S	-0.961540	1.000575	-1.922141
P	-1.603538	0.405976	-0.206452
O	-2.924664	-0.467392	-0.373424
O	-2.094732	1.504100	0.852056
C	3.405097	-0.167721	-0.236794
C	2.686185	1.107681	0.177658
C	4.765807	-0.253616	0.448272
C	3.573011	-0.223229	-1.749062
C	0.846812	-1.462383	-0.279237
C	-3.586530	-1.126042	0.727563
C	-1.231737	2.542526	1.360087
C	-3.672177	-2.603279	0.445327
C	-1.304924	3.796632	0.525483
H	3.290959	1.970908	-0.111431
H	1.718932	1.216339	-0.314572
H	2.530480	1.153260	1.255205
H	4.676949	-0.204763	1.534618
H	5.388317	0.584449	0.127766
H	5.296706	-1.172284	0.190747
H	4.105646	-1.121804	-2.061590
H	2.615150	-0.198694	-2.271498
H	4.145784	0.642573	-2.090844
H	0.834763	-0.874715	-1.198064
H	0.443006	-2.447184	-0.506893
H	-3.064384	-0.946145	1.669787
H	-4.576745	-0.677963	0.812908
H	-1.578938	2.729814	2.375401
H	-0.203137	2.180265	1.428657
H	-2.681478	-3.056518	0.393176
H	-4.223178	-3.093064	1.248968
H	-4.196327	-2.804300	-0.489477
H	-2.327933	4.160785	0.435357
H	-0.716218	4.575497	1.011352
H	-0.898770	3.643911	-0.472802

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	1.795063
S1	C7	1.846896
S2	P4	2.094449
S2	C11	1.833531
S3	P4	1.925954
P4	O6	1.602369
P4	O5	1.592490
O5	C12	1.443627
O6	C13	1.442631
C7	C8	1.521596
C7	C9	1.525852
C7	C10	1.522574
C8	H16	1.092925
C8	H18	1.089692
C8	H17	1.090722
C9	H19	1.091068
C9	H21	1.091844
C9	H20	1.092060
C10	H22	1.090326
C10	H24	1.092930
C10	H23	1.091347
C11	H25	1.090753
C11	H26	1.088448
C12	H27	1.092147
C12	H28	1.090222
C12	C14	1.506394
C13	H30	1.092681
C13	H29	1.089260
C13	C15	1.508212
C14	H33	1.090413
C14	H31	1.090702
C14	H32	1.090564
C15	H34	1.089623
C15	H36	1.088512
C15	H35	1.090538

Solvation input


CPCM Dielectric	-0.01694452Eh
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	-2042.19823898	Eh
Nuclear Repulsion	1700.69680336	Eh
Electronic Energy	-3742.89504235	Eh
One Electron Energy	-6196.36561784	Eh
Two Electron Energy	2453.47057549	Eh
Potential Energy	-4079.15184848	Eh
Kinetic Energy	2036.95360949	Eh
Virial Ratio	2.00257474
Dispersion correction	-0.018026125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.97955	-11.80978	0.16977
y	4.78711	-4.57130	0.21581
z	2.86636	-1.53753	1.32882
μ [Debye]			3.44895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19823898	Eh
Final Single Point Energy	-2042.21626511
CPCM Dielectric	-0.01694452	Eh
Nuclear Repulsion	1700.69680336	Eh
Dispersion correction	-0.018026125	Eh

Report data

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