Terbufos_CONF92_octanol

Title:	Terbufos_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391187
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_CONF92_octanol
S	1.927050	-0.607361	1.298606
S	0.539095	0.380138	-1.295228
S	-2.696804	0.346020	-1.956126
P	-1.383227	0.713617	-0.595814
O	-1.530388	-0.100152	0.775354
O	-1.285653	2.214773	-0.054788
C	3.415105	-1.426524	0.575135
C	3.611367	-2.663988	1.445845
C	3.179062	-1.836324	-0.870966
C	4.627457	-0.511772	0.682765
C	1.586438	0.747337	0.172112
C	-2.121734	-1.410652	0.848342
C	-2.451361	3.040103	0.148405
C	-1.309651	-2.482239	0.161786
C	-3.281008	2.621694	1.337510
H	2.762239	-3.346102	1.379531
H	4.499259	-3.206264	1.114103
H	3.759553	-2.404935	2.495915
H	2.288999	-2.456053	-0.979343
H	4.035954	-2.411580	-1.231049
H	3.077409	-0.975083	-1.533086
H	5.512112	-1.018897	0.288970
H	4.504134	0.406305	0.105493
H	4.831563	-0.235254	1.717410
H	1.128780	1.552308	0.745221
H	2.511229	1.156043	-0.235225
H	-2.201763	-1.613813	1.915411
H	-3.133743	-1.368156	0.440230
H	-2.053285	4.043725	0.289669
H	-3.050696	3.044244	-0.764692
H	-1.763703	-3.451686	0.372138
H	-1.294080	-2.355165	-0.920919
H	-0.282479	-2.498895	0.524823
H	-4.057112	3.370916	1.500350
H	-3.780862	1.665670	1.179937
H	-2.682388	2.559938	2.246427

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	1.794495
S1	C7	1.846279
S2	C11	1.839796
S2	P4	2.072609
S3	P4	1.926411
P4	O6	1.598655
P4	O5	1.601243
O5	C12	1.439593
O6	C13	1.442682
C7	C9	1.521467
C7	C8	1.525769
C7	C10	1.522548
C8	H17	1.092002
C8	H18	1.091657
C8	H16	1.091190
C9	H19	1.089964
C9	H20	1.093089
C9	H21	1.091088
C10	H22	1.093099
C10	H24	1.090235
C10	H23	1.091475
C11	H26	1.090047
C11	H25	1.088983
C12	H28	1.092027
C12	H27	1.089181
C12	C14	1.509681
C13	H29	1.088888
C13	H30	1.092230
C13	C15	1.509089
C14	H32	1.090248
C14	H31	1.090981
C14	H33	1.089567
C15	H35	1.090259
C15	H36	1.090087
C15	H34	1.090957

Solvation input


CPCM Dielectric	-0.01725399Eh
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	-2042.19850917	Eh
Nuclear Repulsion	1711.20180697	Eh
Electronic Energy	-3753.40031613	Eh
One Electron Energy	-6217.75586120	Eh
Two Electron Energy	2464.35554507	Eh
Potential Energy	-4079.15103051	Eh
Kinetic Energy	2036.95252134	Eh
Virial Ratio	2.00257541
Dispersion correction	-0.018424584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.48076	-13.34488	1.13588
y	-9.75846	9.75304	-0.00542
z	10.90014	-9.57626	1.32388
μ [Debye]			4.43389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19850917	Eh
Final Single Point Energy	-2042.21693375
CPCM Dielectric	-0.01725399	Eh
Nuclear Repulsion	1711.20180697	Eh
Dispersion correction	-0.018424584	Eh

Report data

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