Terbufos_CONF343_octanol

Title:	Terbufos_CONF343_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391376
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_CONF343_octanol
S	2.131093	0.227842	-0.955596
S	0.103223	-1.813738	0.211273
S	-1.487701	0.243727	-2.007763
P	-1.246564	-0.271616	-0.163964
O	-2.487513	-0.964405	0.572751
O	-0.854231	0.916862	0.835668
C	3.463064	0.103846	0.311822
C	4.540529	-0.870523	-0.142700
C	4.030929	1.519699	0.374898
C	2.907976	-0.295401	1.670856
C	1.389716	-1.405245	-1.023647
C	-3.765513	-0.295310	0.628804
C	-0.588608	2.271991	0.429864
C	-4.829010	-1.324402	0.906962
C	-1.831742	3.121084	0.521705
H	5.347381	-0.902256	0.593724
H	4.161759	-1.888863	-0.242917
H	4.971463	-0.574111	-1.099240
H	4.855920	1.549568	1.089638
H	3.283171	2.242960	0.704745
H	4.420348	1.848621	-0.590305
H	2.099061	0.363626	1.987556
H	2.529885	-1.317329	1.677343
H	3.702252	-0.237974	2.419779
H	0.947822	-1.504366	-2.014554
H	2.135644	-2.194531	-0.925147
H	-3.736579	0.462253	1.414642
H	-3.961107	0.208258	-0.321028
H	0.183625	2.633329	1.108456
H	-0.176323	2.287858	-0.579249
H	-4.876721	-2.073502	0.116231
H	-4.664038	-1.829629	1.858965
H	-5.798904	-0.828196	0.956785
H	-1.580033	4.152120	0.267494
H	-2.599834	2.786600	-0.176692
H	-2.249530	3.120874	1.529041

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	1.842789
S1	C11	1.794782
S2	P4	2.083475
S2	C11	1.829469
S3	P4	1.929591
P4	O5	1.600831
P4	O6	1.601771
O5	C12	1.443646
O6	C13	1.439308
C7	C10	1.521346
C7	C9	1.526790
C7	C8	1.522142
C8	H17	1.091113
C8	H16	1.092857
C8	H18	1.090199
C9	H20	1.091351
C9	H21	1.091537
C9	H19	1.091950
C10	H24	1.093187
C10	H22	1.090394
C10	H23	1.089648
C11	H26	1.090451
C11	H25	1.089492
C12	C14	1.505798
C12	H28	1.092712
C12	H27	1.091916
C13	H29	1.089677
C13	C15	1.508236
C13	H30	1.090202
C14	H32	1.090312
C14	H33	1.090595
C14	H31	1.090267
C15	H36	1.090538
C15	H34	1.091337
C15	H35	1.090689

Solvation input


CPCM Dielectric	-0.01729316Eh
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	-2042.19867612	Eh
Nuclear Repulsion	1723.79886391	Eh
Electronic Energy	-3765.99754003	Eh
One Electron Energy	-6243.19340982	Eh
Two Electron Energy	2477.19586979	Eh
Potential Energy	-4079.16448029	Eh
Kinetic Energy	2036.96580417	Eh
Virial Ratio	2.00256895
Dispersion correction	-0.018127653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.17019	-8.57186	0.59833
y	8.71579	-8.14388	0.57191
z	10.50627	-9.23783	1.26845
μ [Debye]			3.84982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19867612	Eh
Final Single Point Energy	-2042.21680377
CPCM Dielectric	-0.01729316	Eh
Nuclear Repulsion	1723.79886391	Eh
Dispersion correction	-0.018127653	Eh

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