Terbufos_CONF186_octanol

Title:	Terbufos_CONF186_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391495
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_CONF186_octanol
S	2.891504	-0.305963	1.150498
S	-0.110507	-0.382072	1.292771
S	-0.989448	0.781569	-1.798058
P	-1.530555	0.461651	0.030391
O	-2.782625	-0.515061	0.235355
O	-1.986725	1.751915	0.854362
C	3.224068	-1.137318	-0.464845
C	2.074253	-2.047063	-0.872554
C	3.500595	-0.100853	-1.545615
C	4.480940	-1.959842	-0.195389
C	1.375319	0.611618	0.869535
C	-3.083393	-1.616794	-0.643233
C	-2.895747	2.714054	0.270203
C	-2.195314	-2.814205	-0.407396
C	-2.164850	3.992279	-0.047742
H	2.347158	-2.590627	-1.781472
H	1.843380	-2.780525	-0.099459
H	1.165821	-1.485045	-1.093233
H	2.625540	0.513120	-1.764692
H	3.775339	-0.602437	-2.477339
H	4.320473	0.562231	-1.268089
H	5.322256	-1.333981	0.108981
H	4.319011	-2.713374	0.577649
H	4.774899	-2.481672	-1.108762
H	1.396707	1.491179	1.510820
H	1.300018	0.951466	-0.164331
H	-4.123536	-1.861016	-0.431711
H	-3.023222	-1.282456	-1.681313
H	-3.372804	2.306458	-0.624117
H	-3.677287	2.876721	1.012375
H	-2.221219	-3.138376	0.633924
H	-2.553995	-3.641320	-1.021770
H	-1.158643	-2.623162	-0.688267
H	-2.872364	4.725473	-0.437634
H	-1.698919	4.418136	0.841741
H	-1.395351	3.832057	-0.803200

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	1.846912
S1	C11	1.794356
S2	C11	1.836907
S2	P4	2.078944
S3	P4	1.933487
P4	O5	1.601142
P4	O6	1.597436
O5	C12	1.440900
O6	C13	1.446815
C7	C9	1.522758
C7	C10	1.526067
C7	C8	1.521820
C8	H16	1.093650
C8	H18	1.090785
C8	H17	1.090387
C9	H20	1.093243
C9	H19	1.091182
C9	H21	1.090367
C10	H23	1.091613
C10	H22	1.091859
C10	H24	1.092231
C11	H26	1.090892
C11	H25	1.088729
C12	H27	1.089166
C12	H28	1.092251
C12	C14	1.509336
C13	H30	1.089993
C13	C15	1.506373
C13	H29	1.092486
C14	H31	1.090919
C14	H32	1.090975
C14	H33	1.090905
C15	H36	1.090191
C15	H34	1.090947
C15	H35	1.090700

Solvation input


CPCM Dielectric	-0.01507433Eh
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	-2042.19912652	Eh
Nuclear Repulsion	1701.33233034	Eh
Electronic Energy	-3743.53145686	Eh
One Electron Energy	-6197.93443252	Eh
Two Electron Energy	2454.40297566	Eh
Potential Energy	-4079.14200011	Eh
Kinetic Energy	2036.94287359	Eh
Virial Ratio	2.00258046
Dispersion correction	-0.018105661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.37364	-9.00101	-0.62737
y	-5.20516	5.05407	-0.15108
z	-9.58722	9.02536	-0.56187
μ [Debye]			2.17485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19912652	Eh
Final Single Point Energy	-2042.21723218
CPCM Dielectric	-0.01507433	Eh
Nuclear Repulsion	1701.33233034	Eh
Dispersion correction	-0.018105661	Eh

Report data

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