Terbufos_CONF474_octanol

Title:	Terbufos_CONF474_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391305
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_CONF474_octanol
S	2.976323	0.585342	-0.002373
S	0.112587	0.045540	0.674576
S	-1.844745	-0.582199	-2.056239
P	-1.660791	0.354889	-0.385990
O	-2.728708	0.044175	0.767775
O	-1.793334	1.931247	-0.603609
C	3.732877	-1.084540	0.211604
C	5.070041	-0.787193	0.884811
C	2.881899	-1.970398	1.108589
C	3.959693	-1.745236	-1.140434
C	1.341329	0.260616	-0.671821
C	-3.442789	-1.206050	0.855320
C	-1.704456	2.905246	0.457835
C	-2.577235	-2.343675	1.337061
C	-3.070382	3.412069	0.846250
H	5.701423	-0.140083	0.273171
H	4.937782	-0.312673	1.858483
H	5.613482	-1.720850	1.043093
H	1.926790	-2.225320	0.647586
H	2.681900	-1.498912	2.071264
H	3.407691	-2.909558	1.299501
H	4.585609	-1.130604	-1.787815
H	4.459456	-2.707578	-1.003958
H	3.023171	-1.944006	-1.663867
H	1.068746	1.128510	-1.271579
H	1.332524	-0.613312	-1.320757
H	-4.253730	-1.011739	1.555466
H	-3.885917	-1.436055	-0.115306
H	-1.177246	2.490436	1.319861
H	-1.089016	3.713299	0.062779
H	-3.201568	-3.229636	1.460907
H	-1.792820	-2.593112	0.622445
H	-2.116777	-2.123298	2.300213
H	-3.599644	3.833047	-0.008889
H	-3.687422	2.629802	1.287082
H	-2.955847	4.203485	1.588261

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	1.845716
S1	C11	1.796333
S2	C11	1.835443
S2	P4	2.089346
S3	P4	1.923981
P4	O6	1.596819
P4	O5	1.602549
O5	C12	1.442442
O6	C13	1.443342
C7	C8	1.526313
C7	C10	1.521832
C7	C9	1.521016
C8	H16	1.091558
C8	H17	1.091191
C8	H18	1.091832
C9	H21	1.093127
C9	H20	1.090432
C9	H19	1.090753
C10	H22	1.090250
C10	H23	1.092928
C10	H24	1.091130
C11	H25	1.089611
C11	H26	1.088552
C12	C14	1.508459
C12	H27	1.088846
C12	H28	1.091503
C13	C15	1.507810
C13	H30	1.089856
C13	H29	1.092294
C14	H33	1.090069
C14	H31	1.090897
C14	H32	1.090047
C15	H36	1.090889
C15	H35	1.089501
C15	H34	1.090231

Solvation input


CPCM Dielectric	-0.01764368Eh
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	-2042.19917901	Eh
Nuclear Repulsion	1674.10175843	Eh
Electronic Energy	-3716.30093745	Eh
One Electron Energy	-6143.27940344	Eh
Two Electron Energy	2426.97846599	Eh
Potential Energy	-4079.14631788	Eh
Kinetic Energy	2036.94713886	Eh
Virial Ratio	2.00257839
Dispersion correction	-0.016845013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.58174	-11.25415	0.32759
y	-7.79222	7.45869	-0.33354
z	9.75830	-8.27336	1.48495
μ [Debye]			3.95708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19917901	Eh
Final Single Point Energy	-2042.21602403
CPCM Dielectric	-0.01764368	Eh
Nuclear Repulsion	1674.10175843	Eh
Dispersion correction	-0.016845013	Eh

Report data

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