Terbufos_CONF374_octanol

Title:	Terbufos_CONF374_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391358
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_CONF374_octanol
S	1.726299	-1.108949	1.246167
S	0.465721	1.007726	-0.649963
S	-2.518450	0.951732	-1.964518
P	-1.554274	0.629559	-0.332430
O	-1.656799	-0.825471	0.320595
O	-1.995853	1.441503	0.973054
C	3.198993	-1.375547	0.160874
C	3.915878	-2.561906	0.799617
C	2.764103	-1.739036	-1.253650
C	4.112956	-0.160514	0.151584
C	1.219963	0.588254	0.968657
C	-1.404735	-1.992858	-0.484673
C	-2.557472	2.766730	0.902233
C	-1.491005	-3.206706	0.401268
C	-1.543692	3.826437	0.547386
H	4.773058	-2.844743	0.184694
H	4.283897	-2.323886	1.798352
H	3.268073	-3.437701	0.875809
H	2.209798	-0.932734	-1.732368
H	2.136481	-2.630943	-1.261264
H	3.643805	-1.945636	-1.869301
H	4.388736	0.151022	1.160056
H	5.033294	-0.406412	-0.383366
H	3.670697	0.693703	-0.363379
H	0.520573	0.837289	1.766821
H	2.058581	1.274360	1.079722
H	-2.145958	-2.039974	-1.285630
H	-0.414381	-1.918386	-0.940564
H	-3.388668	2.768946	0.194235
H	-2.965893	2.941227	1.896537
H	-0.737717	-3.180362	1.188330
H	-2.476254	-3.303401	0.858442
H	-1.315452	-4.098270	-0.201561
H	-2.016233	4.805049	0.643902
H	-0.683728	3.804973	1.217208
H	-1.189507	3.734085	-0.479035

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	1.792731
S1	C7	1.848719
S2	C11	1.834331
S2	P4	2.079475
S3	P4	1.922795
P4	O5	1.598144
P4	O6	1.599542
O5	C12	1.440411
O6	C13	1.441061
C7	C9	1.523854
C7	C8	1.526226
C7	C10	1.520434
C8	H16	1.092193
C8	H17	1.090671
C8	H18	1.092004
C9	H20	1.090626
C9	H21	1.093428
C9	H19	1.089288
C10	H23	1.092547
C10	H24	1.091085
C10	H22	1.090929
C11	H26	1.089200
C11	H25	1.090060
C12	H28	1.092787
C12	H27	1.092320
C12	C14	1.505244
C13	H30	1.088989
C13	C15	1.508856
C13	H29	1.091858
C14	H33	1.090462
C14	H31	1.089772
C14	H32	1.090447
C15	H36	1.089732
C15	H34	1.091005
C15	H35	1.090257

Solvation input


CPCM Dielectric	-0.01705580Eh
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	-2042.20039774	Eh
Nuclear Repulsion	1718.78552926	Eh
Electronic Energy	-3760.98592700	Eh
One Electron Energy	-6232.64112520	Eh
Two Electron Energy	2471.65519820	Eh
Potential Energy	-4079.16491475	Eh
Kinetic Energy	2036.96451700	Eh
Virial Ratio	2.00257043
Dispersion correction	-0.018672685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.81644	-17.21818	1.59825
y	-8.27523	8.32345	0.04822
z	4.61286	-3.69992	0.91295
μ [Debye]			4.68010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.20039774	Eh
Final Single Point Energy	-2042.21907043
CPCM Dielectric	-0.0170558	Eh
Nuclear Repulsion	1718.78552926	Eh
Dispersion correction	-0.018672685	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License