Terbufos_CONF538_octanol

Title:	Terbufos_CONF538_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391272
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_CONF538_octanol
S	1.807261	-1.292211	0.648767
S	0.232825	1.015561	1.628509
S	-0.753157	1.154232	-1.635273
P	-1.240510	0.714461	0.178418
O	-1.745576	-0.768950	0.455903
O	-2.433756	1.561082	0.832757
C	3.108257	-1.592686	-0.622310
C	4.395144	-0.863611	-0.261786
C	3.324850	-3.102539	-0.578425
C	2.615529	-1.175390	-2.000588
C	1.726433	0.511174	0.731795
C	-2.535546	-1.506549	-0.502385
C	-2.494928	2.996132	0.692324
C	-1.711162	-2.601486	-1.128028
C	-3.555234	3.386306	-0.305656
H	4.741105	-1.127808	0.738039
H	5.183551	-1.130952	-0.969688
H	4.279766	0.220510	-0.305879
H	3.684669	-3.433257	0.397090
H	4.071715	-3.387686	-1.322100
H	2.409082	-3.651259	-0.807000
H	2.416378	-0.104941	-2.062568
H	3.374593	-1.407437	-2.752149
H	1.700661	-1.702001	-2.273806
H	2.554380	0.930699	1.303834
H	1.719914	0.971042	-0.256924
H	-3.376803	-1.914441	0.057747
H	-2.939544	-0.839081	-1.265904
H	-2.723969	3.385632	1.684049
H	-1.521529	3.398240	0.400429
H	-1.294491	-3.268245	-0.372998
H	-2.344974	-3.195283	-1.787646
H	-0.893285	-2.194890	-1.722365
H	-3.317505	3.020740	-1.304367
H	-4.535176	3.004553	-0.018277
H	-3.621911	4.474010	-0.352905

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	1.843506
S1	C11	1.807104
S2	C11	1.813661
S2	P4	2.089053
S3	P4	1.928830
P4	O5	1.591414
P4	O6	1.602736
O5	C12	1.444445
O6	C13	1.443202
C7	C10	1.522027
C7	C9	1.525941
C7	C8	1.522369
C8	H17	1.092786
C8	H18	1.091135
C8	H16	1.090477
C9	H19	1.091088
C9	H21	1.091774
C9	H20	1.091865
C10	H22	1.090580
C10	H23	1.093100
C10	H24	1.090390
C11	H26	1.090452
C11	H25	1.090287
C12	H27	1.089879
C12	C14	1.506627
C12	H28	1.091645
C13	H30	1.092886
C13	H29	1.089811
C13	C15	1.507464
C14	H33	1.089715
C14	H32	1.090600
C14	H31	1.090070
C15	H34	1.089760
C15	H36	1.090770
C15	H35	1.090233

Solvation input


CPCM Dielectric	-0.01665927Eh
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	-2042.19905601	Eh
Nuclear Repulsion	1713.95025163	Eh
Electronic Energy	-3756.14930764	Eh
One Electron Energy	-6223.63874084	Eh
Two Electron Energy	2467.48943320	Eh
Potential Energy	-4079.15772764	Eh
Kinetic Energy	2036.95867163	Eh
Virial Ratio	2.00257265
Dispersion correction	-0.017912232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.71489	-9.40352	0.31137
y	-8.59961	8.80124	0.20163
z	-11.43134	11.06865	-0.36270
μ [Debye]			1.31868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19905601	Eh
Final Single Point Energy	-2042.21696824
CPCM Dielectric	-0.01665927	Eh
Nuclear Repulsion	1713.95025163	Eh
Dispersion correction	-0.017912232	Eh

Report data

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