Terbufos_CONF260_octanol

Title:	Terbufos_CONF260_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391441
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_CONF260_octanol
S	1.786244	-1.315723	-0.831065
S	0.467465	1.190994	0.400841
S	-1.573047	0.869581	-2.307767
P	-1.387164	0.658603	-0.404853
O	-1.730855	-0.827401	0.046981
O	-2.352071	1.518642	0.539863
C	3.149696	-1.634664	0.373091
C	2.854880	-1.015343	1.731016
C	3.189978	-3.156017	0.486459
C	4.471105	-1.117886	-0.178627
C	1.606291	0.471751	-0.834958
C	-1.633674	-1.304310	1.403445
C	-2.502750	2.943207	0.393769
C	-1.330620	-2.780020	1.368826
C	-3.884185	3.328345	0.854816
H	1.895696	-1.346693	2.130019
H	3.633346	-1.307778	2.440500
H	2.850393	0.074723	1.696745
H	3.383915	-3.632129	-0.476567
H	2.257166	-3.559359	0.884242
H	3.993945	-3.449997	1.164501
H	4.719793	-1.588866	-1.129904
H	4.460690	-0.036963	-0.328710
H	5.278482	-1.335294	0.525273
H	2.563391	0.968883	-0.673913
H	1.257695	0.767277	-1.825185
H	-0.848797	-0.766461	1.940347
H	-2.582516	-1.108782	1.905957
H	-1.736898	3.437641	0.994377
H	-2.350432	3.228713	-0.650047
H	-0.371056	-2.975357	0.889539
H	-1.283422	-3.159716	2.389916
H	-2.104242	-3.338866	0.841098
H	-3.997302	4.410158	0.779872
H	-4.654535	2.866879	0.236623
H	-4.054278	3.046757	1.894447

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	1.796514
S1	C7	1.846812
S2	C11	1.827959
S2	P4	2.090988
S3	P4	1.923576
P4	O5	1.590750
P4	O6	1.601000
O5	C12	1.441139
O6	C13	1.439942
C7	C9	1.526103
C7	C10	1.522358
C7	C8	1.521327
C8	H17	1.093113
C8	H18	1.090614
C8	H16	1.090427
C9	H19	1.091656
C9	H20	1.091354
C9	H21	1.092029
C10	H23	1.091342
C10	H24	1.092977
C10	H22	1.090227
C11	H25	1.090466
C11	H26	1.090598
C12	C14	1.506904
C12	H28	1.091353
C12	H27	1.092510
C13	H30	1.092825
C13	C15	1.506406
C13	H29	1.091661
C14	H32	1.090423
C14	H31	1.090246
C14	H33	1.090549
C15	H34	1.090290
C15	H36	1.090438
C15	H35	1.090208

Solvation input


CPCM Dielectric	-0.02005070Eh
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	-2042.20140297	Eh
Nuclear Repulsion	1705.83403557	Eh
Electronic Energy	-3748.03543853	Eh
One Electron Energy	-6206.96489966	Eh
Two Electron Energy	2458.92946113	Eh
Potential Energy	-4079.15262403	Eh
Kinetic Energy	2036.95122106	Eh
Virial Ratio	2.00257747
Dispersion correction	-0.017808649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.90062	-11.61496	1.28566
y	-8.55099	8.90444	0.35344
z	15.62884	-13.25618	2.37266
μ [Debye]			6.91787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20140297	Eh
Final Single Point Energy	-2042.21921162
CPCM Dielectric	-0.0200507	Eh
Nuclear Repulsion	1705.83403557	Eh
Dispersion correction	-0.017808649	Eh

Report data

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