Terbufos_CONF334_octanol

Title:	Terbufos_CONF334_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391383
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_CONF334_octanol
S	2.959314	0.341417	0.667284
S	-0.010374	0.639703	0.826574
S	-0.965999	0.026769	-2.394795
P	-1.512417	0.558944	-0.624959
O	-2.582547	-0.391236	0.102346
O	-2.279699	1.955435	-0.651819
C	3.143077	-1.371840	0.005887
C	1.889245	-2.202461	0.238735
C	3.485789	-1.327170	-1.476224
C	4.311806	-1.945478	0.801381
C	1.500368	0.973989	-0.159326
C	-2.320644	-1.794828	0.303122
C	-2.465324	2.846661	0.466462
C	-3.620178	-2.484335	0.624682
C	-3.386303	2.312570	1.535923
H	1.042875	-1.840207	-0.346024
H	2.078241	-3.233626	-0.071509
H	1.596136	-2.215689	1.288763
H	2.677291	-0.900872	-2.073915
H	3.654317	-2.341922	-1.847723
H	4.389320	-0.745850	-1.663669
H	4.093597	-1.991811	1.869743
H	4.516895	-2.962531	0.460887
H	5.225430	-1.363673	0.664362
H	1.617447	2.051513	-0.265981
H	1.380508	0.547073	-1.155862
H	-1.872112	-2.218303	-0.598958
H	-1.606605	-1.910289	1.121793
H	-1.490147	3.107126	0.883542
H	-2.885704	3.747161	0.020853
H	-4.328179	-2.417485	-0.201363
H	-3.422174	-3.540783	0.809695
H	-4.085742	-2.072528	1.520562
H	-2.953221	1.482126	2.093340
H	-3.580881	3.115895	2.248683
H	-4.345011	1.997284	1.123191

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	1.845661
S1	C11	1.792193
S2	C11	1.834690
S2	P4	2.090360
S3	P4	1.927201
P4	O6	1.593622
P4	O5	1.605301
O5	C12	1.441865
O6	C13	1.441975
C7	C9	1.521874
C7	C8	1.521921
C7	C10	1.525713
C8	H17	1.093285
C8	H16	1.090648
C8	H18	1.090251
C9	H21	1.090613
C9	H19	1.092078
C9	H20	1.093679
C10	H23	1.091968
C10	H22	1.091402
C10	H24	1.091778
C11	H25	1.089101
C11	H26	1.090737
C12	H28	1.092431
C12	C14	1.505858
C12	H27	1.092822
C13	H30	1.089122
C13	H29	1.092139
C13	C15	1.509040
C14	H32	1.090650
C14	H33	1.090383
C14	H31	1.089993
C15	H36	1.090355
C15	H34	1.089913
C15	H35	1.091430

Solvation input


CPCM Dielectric	-0.01740909Eh
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	-2042.19834162	Eh
Nuclear Repulsion	1696.54518472	Eh
Electronic Energy	-3738.74352634	Eh
One Electron Energy	-6188.01334296	Eh
Two Electron Energy	2449.26981663	Eh
Potential Energy	-4079.14051672	Eh
Kinetic Energy	2036.94217510	Eh
Virial Ratio	2.00258042
Dispersion correction	-0.017875305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.69570	-4.70813	-0.01243
y	-13.42162	12.94604	-0.47558
z	7.58797	-6.20671	1.38126
μ [Debye]			3.71330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19834162	Eh
Final Single Point Energy	-2042.21621692
CPCM Dielectric	-0.01740909	Eh
Nuclear Repulsion	1696.54518472	Eh
Dispersion correction	-0.017875305	Eh

Report data

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