Terbufos_CONF174_octanol

Title:	Terbufos_CONF174_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391504
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_CONF174_octanol
S	3.025147	0.361427	0.597394
S	0.064925	0.546951	1.092820
S	-1.120021	-0.587366	-1.902929
P	-1.534728	0.264997	-0.225598
O	-2.557767	-0.477565	0.757148
O	-2.267256	1.659032	-0.452523
C	3.207303	-1.327716	-0.125819
C	4.484988	-1.860793	0.516024
C	2.026786	-2.219378	0.229261
C	3.380201	-1.237471	-1.635767
C	1.453028	0.947275	-0.039164
C	-2.391895	-1.871450	1.092319
C	-2.666003	2.530747	0.628881
C	-3.361989	-2.721969	0.312880
C	-2.057780	3.893962	0.427251
H	4.693638	-2.860874	0.130731
H	5.349578	-1.234372	0.288112
H	4.394578	-1.935797	1.600862
H	2.216916	-3.231721	-0.137053
H	1.100684	-1.878333	-0.234768
H	1.869327	-2.276023	1.306378
H	2.494088	-0.836872	-2.130690
H	4.231687	-0.612403	-1.906226
H	3.550542	-2.235012	-2.048581
H	1.518371	2.029768	-0.134142
H	1.240934	0.536866	-1.027106
H	-1.361866	-2.191536	0.913605
H	-2.573367	-1.944388	2.164160
H	-3.755196	2.574343	0.610613
H	-2.369792	2.121322	1.596965
H	-3.263049	-3.760750	0.630316
H	-4.393419	-2.416127	0.489501
H	-3.162756	-2.676813	-0.757470
H	-0.969612	3.859635	0.487622
H	-2.340592	4.323435	-0.534198
H	-2.414823	4.564614	1.209707

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	1.846462
S1	C11	1.794431
S2	C11	1.835341
S2	P4	2.092036
S3	P4	1.926641
P4	O6	1.591046
P4	O5	1.601186
O5	C12	1.443180
O6	C13	1.445102
C7	C10	1.522492
C7	C9	1.521435
C7	C8	1.525979
C8	H18	1.091180
C8	H16	1.091855
C8	H17	1.091725
C9	H21	1.090038
C9	H20	1.090550
C9	H19	1.093240
C10	H23	1.090361
C10	H22	1.091157
C10	H24	1.092941
C11	H25	1.088615
C11	H26	1.090619
C12	H27	1.093322
C12	H28	1.089539
C12	C14	1.507312
C13	H29	1.090218
C13	H30	1.092042
C13	C15	1.506302
C14	H31	1.090697
C14	H33	1.089671
C14	H32	1.090221
C15	H34	1.090382
C15	H35	1.090327
C15	H36	1.090638

Solvation input


CPCM Dielectric	-0.01667442Eh
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	-2042.19939227	Eh
Nuclear Repulsion	1698.19897328	Eh
Electronic Energy	-3740.39836555	Eh
One Electron Energy	-6191.42322259	Eh
Two Electron Energy	2451.02485703	Eh
Potential Energy	-4079.15153651	Eh
Kinetic Energy	2036.95214423	Eh
Virial Ratio	2.00257603
Dispersion correction	-0.017942348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.34873	-7.51044	-0.16171
y	-8.43789	8.28240	-0.15549
z	1.89285	-0.72639	1.16646
μ [Debye]			3.01925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19939227	Eh
Final Single Point Energy	-2042.21733462
CPCM Dielectric	-0.01667442	Eh
Nuclear Repulsion	1698.19897328	Eh
Dispersion correction	-0.017942348	Eh

Report data

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