Terbufos_CONF245_octanol

Title:	Terbufos_CONF245_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391452
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_CONF245_octanol
S	2.105437	0.042227	-0.959993
S	0.070319	-1.700014	0.598633
S	-1.582867	-0.084265	-1.906340
P	-1.289732	-0.241878	-0.005304
O	-2.476891	-0.792798	0.912372
O	-0.878670	1.117788	0.735651
C	3.484796	0.078727	0.262293
C	4.081191	1.472939	0.085575
C	2.979501	-0.094411	1.686817
C	4.523886	-0.981146	-0.077205
C	1.315399	-1.553177	-0.728640
C	-3.714449	-0.077183	1.104358
C	-0.564875	2.351171	0.065728
C	-4.779561	-0.547202	0.145660
C	-1.776794	3.243285	-0.023017
H	4.436699	1.639768	-0.932828
H	3.359773	2.255228	0.327197
H	4.934850	1.591389	0.756087
H	3.806285	0.059284	2.385326
H	2.585755	-1.094511	1.866220
H	2.196271	0.624209	1.928912
H	4.919015	-0.847756	-1.085032
H	5.360525	-0.917408	0.623729
H	4.122826	-1.993415	-0.002418
H	0.836383	-1.807121	-1.673773
H	2.045767	-2.336528	-0.520781
H	-4.002760	-0.280080	2.135372
H	-3.556551	1.000033	1.017030
H	0.222183	2.812622	0.662120
H	-0.155149	2.148302	-0.924020
H	-4.923226	-1.626226	0.206590
H	-5.725922	-0.070184	0.405961
H	-4.542457	-0.284081	-0.884628
H	-2.192516	3.462129	0.961136
H	-1.490102	4.191252	-0.480897
H	-2.556258	2.798737	-0.642845

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	1.843352
S1	C11	1.795271
S2	P4	2.083420
S2	C11	1.825771
S3	P4	1.929950
P4	O5	1.598433
P4	O6	1.602085
O5	C12	1.442398
O6	C13	1.438227
C7	C9	1.521371
C7	C8	1.526677
C7	C10	1.522596
C8	H17	1.091238
C8	H16	1.091496
C8	H18	1.091948
C9	H19	1.093210
C9	H21	1.090172
C9	H20	1.089689
C10	H24	1.091389
C10	H23	1.093314
C10	H22	1.090704
C11	H26	1.091000
C11	H25	1.089596
C12	H27	1.089624
C12	C14	1.508139
C12	H28	1.092224
C13	H29	1.089991
C13	H30	1.090244
C13	C15	1.507478
C14	H32	1.091285
C14	H31	1.090250
C14	H33	1.089470
C15	H35	1.091095
C15	H36	1.090584
C15	H34	1.090539

Solvation input


CPCM Dielectric	-0.01732859Eh
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	-2042.19732506	Eh
Nuclear Repulsion	1727.84872776	Eh
Electronic Energy	-3770.04605282	Eh
One Electron Energy	-6251.30296788	Eh
Two Electron Energy	2481.25691507	Eh
Potential Energy	-4079.16456090	Eh
Kinetic Energy	2036.96723584	Eh
Virial Ratio	2.00256759
Dispersion correction	-0.018393015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.05250	-9.40177	0.65072
y	10.89469	-10.08722	0.80747
z	6.49680	-5.29417	1.20263
μ [Debye]			4.03638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19732506	Eh
Final Single Point Energy	-2042.21571807
CPCM Dielectric	-0.01732859	Eh
Nuclear Repulsion	1727.84872776	Eh
Dispersion correction	-0.018393015	Eh

Report data

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