Terbufos_CONF618_octanol

Title:	Terbufos_CONF618_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391225
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_CONF618_octanol
S	3.113361	-0.348268	-0.745578
S	0.192859	-0.427793	-1.371277
S	-3.113354	-0.038412	-1.505394
P	-1.506171	0.461792	-0.568857
O	-1.486429	0.149370	1.006613
O	-1.088029	2.003229	-0.593851
C	3.286231	-1.178384	0.895663
C	3.517658	-0.136632	1.982344
C	2.064763	-2.026296	1.211924
C	4.523147	-2.057789	0.743540
C	1.555716	0.538890	-0.600316
C	-2.303874	-0.863352	1.618237
C	-2.045528	3.073370	-0.454918
C	-1.885579	-2.270590	1.266074
C	-2.571375	3.227252	0.951906
H	2.669890	0.542114	2.090684
H	3.657347	-0.630400	2.947444
H	4.405871	0.462552	1.780359
H	1.875977	-2.770691	0.438273
H	1.166658	-1.419176	1.325689
H	2.219933	-2.553372	2.156900
H	5.411866	-1.473487	0.497495
H	4.720397	-2.570561	1.687428
H	4.391095	-2.819983	-0.025890
H	1.328938	0.764491	0.440833
H	1.654613	1.478539	-1.139832
H	-2.202490	-0.688503	2.688854
H	-3.348678	-0.693336	1.350316
H	-1.502016	3.965434	-0.762268
H	-2.862017	2.918610	-1.163730
H	-2.497275	-2.968879	1.839071
H	-2.038215	-2.492730	0.209740
H	-0.842507	-2.461559	1.516153
H	-3.154851	4.147405	1.005057
H	-3.228292	2.408031	1.244208
H	-1.762524	3.305525	1.678642

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	1.847336
S1	C11	1.798446
S2	C11	1.840173
S2	P4	2.078928
S3	P4	1.926225
P4	O6	1.597340
P4	O5	1.606270
O5	C12	1.438022
O6	C13	1.442674
C7	C8	1.523050
C7	C9	1.520184
C7	C10	1.525272
C8	H18	1.090294
C8	H17	1.093041
C8	H16	1.091396
C9	H21	1.093099
C9	H20	1.090014
C9	H19	1.090092
C10	H22	1.091681
C10	H24	1.091055
C10	H23	1.092139
C11	H26	1.088025
C11	H25	1.089181
C12	H28	1.091926
C12	H27	1.089528
C12	C14	1.509738
C13	C15	1.509751
C13	H29	1.088874
C13	H30	1.092254
C14	H32	1.090177
C14	H33	1.089499
C14	H31	1.090919
C15	H34	1.090849
C15	H36	1.090189
C15	H35	1.090002

Solvation input


CPCM Dielectric	-0.01810291Eh
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	-2042.19872443	Eh
Nuclear Repulsion	1698.48809351	Eh
Electronic Energy	-3740.68681794	Eh
One Electron Energy	-6191.84530514	Eh
Two Electron Energy	2451.15848720	Eh
Potential Energy	-4079.14543441	Eh
Kinetic Energy	2036.94670998	Eh
Virial Ratio	2.00257838
Dispersion correction	-0.018361791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.59749	-10.05715	0.54034
y	-3.60394	4.20980	0.60586
z	21.96778	-19.45987	2.50791
μ [Debye]			6.70026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19872443	Eh
Final Single Point Energy	-2042.21708622
CPCM Dielectric	-0.01810291	Eh
Nuclear Repulsion	1698.48809351	Eh
Dispersion correction	-0.018361791	Eh

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