Terbufos_CONF47_water

Title:	Terbufos_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390937
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_CONF47_water
S	2.987498	-0.573911	1.022970
S	0.010112	-0.384438	1.299334
S	-0.901469	1.038376	-1.668104
P	-1.382057	0.662546	0.165867
O	-2.689040	-0.234594	0.397034
O	-1.683462	1.944430	1.073338
C	3.174457	-1.301163	-0.663997
C	4.345871	-2.266236	-0.511417
C	1.923149	-2.053883	-1.093168
C	3.521786	-0.213905	-1.670638
C	1.558019	0.500836	0.875414
C	-3.133567	-1.232193	-0.545495
C	-2.318440	3.126659	0.540789
C	-2.310133	-2.495171	-0.489625
C	-3.753034	2.897127	0.132882
H	4.553051	-2.736367	-1.474551
H	5.255520	-1.754945	-0.191887
H	4.128338	-3.059846	0.204713
H	2.113377	-2.552522	-2.046927
H	1.072982	-1.386858	-1.239502
H	1.638799	-2.814001	-0.366114
H	3.708173	-0.664879	-2.648276
H	2.709133	0.502500	-1.799769
H	4.416676	0.334362	-1.376566
H	1.689085	1.326910	1.571022
H	1.473745	0.915248	-0.129598
H	-4.166925	-1.431164	-0.268850
H	-3.130622	-0.806550	-1.549906
H	-2.257070	3.854404	1.347811
H	-1.728012	3.501752	-0.297114
H	-2.278458	-2.910266	0.517212
H	-2.767435	-3.238754	-1.142830
H	-1.288108	-2.337833	-0.834274
H	-4.194818	3.856055	-0.138896
H	-3.835907	2.242162	-0.734885
H	-4.342587	2.478018	0.947800

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	1.846539
S1	C11	1.794509
S2	C11	1.832876
S2	P4	2.078234
S3	P4	1.932786
P4	O5	1.602031
P4	O6	1.599242
O5	C12	1.442626
O6	C13	1.443770
C7	C10	1.521872
C7	C8	1.525404
C7	C9	1.522021
C8	H18	1.090862
C8	H17	1.091320
C8	H16	1.091592
C9	H19	1.092924
C9	H20	1.090468
C9	H21	1.089606
C10	H22	1.092654
C10	H23	1.091016
C10	H24	1.089910
C11	H26	1.090362
C11	H25	1.087864
C12	C14	1.508734
C12	H28	1.090881
C12	H27	1.088095
C13	H29	1.088423
C13	C15	1.509017
C13	H30	1.091504
C14	H31	1.089508
C14	H32	1.090283
C14	H33	1.089988
C15	H34	1.090220
C15	H35	1.090352
C15	H36	1.089641

Solvation input


CPCM Dielectric	-0.01736085Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.18684762	Eh
Nuclear Repulsion	1707.17144744	Eh
Electronic Energy	-3749.35829507	Eh
One Electron Energy	-6209.70010990	Eh
Two Electron Energy	2460.34181484	Eh
Potential Energy	-4079.16315598	Eh
Kinetic Energy	2036.97630836	Eh
Virial Ratio	2.00255798
Dispersion correction	-0.018427373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.13893	-4.78387	-0.64494
y	-7.30773	7.32149	0.01376
z	-10.86518	10.22579	-0.63939
μ [Debye]			2.30864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18684762	Eh
Final Single Point Energy	-2042.205275
CPCM Dielectric	-0.01736085	Eh
Nuclear Repulsion	1707.17144744	Eh
Dispersion correction	-0.018427373	Eh

Report data

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