Terbufos_CONF387_water

Title:	Terbufos_CONF387_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390979
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_CONF387_water
S	1.980872	-0.331301	1.327310
S	0.604303	0.161918	-1.397387
S	-2.605957	-0.139998	-1.990070
P	-1.318938	0.543944	-0.731795
O	-1.399592	-0.004674	0.770717
O	-1.335456	2.118557	-0.461738
C	3.502341	-1.222568	0.783778
C	3.294459	-1.903914	-0.560590
C	4.686905	-0.268481	0.730303
C	3.723062	-2.266838	1.874555
C	1.644379	0.802200	-0.023236
C	-1.498186	-1.418402	1.041765
C	-2.568478	2.872881	-0.454821
C	-2.916888	-1.794886	1.387885
C	-3.424695	2.591853	0.755934
H	3.169802	-1.186687	-1.373029
H	4.174266	-2.505560	-0.801044
H	2.427019	-2.563802	-0.549754
H	4.861191	0.205962	1.696204
H	4.554326	0.516808	-0.015433
H	5.590442	-0.819169	0.457370
H	2.891867	-2.970846	1.934506
H	4.627710	-2.836767	1.654242
H	3.854860	-1.807008	2.855623
H	1.180515	1.696544	0.389726
H	2.568577	1.132405	-0.496972
H	-1.134800	-1.999492	0.190854
H	-0.822102	-1.608713	1.872896
H	-2.252925	3.913898	-0.474417
H	-3.116720	2.670488	-1.377026
H	-3.589219	-1.641803	0.544386
H	-2.949185	-2.850640	1.658518
H	-3.285190	-1.221486	2.238740
H	-3.829216	1.579268	0.751448
H	-2.874427	2.746779	1.683783
H	-4.269722	3.280730	0.749994

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	C11	1.795000
S1	C7	1.845170
S2	C11	1.838480
S2	P4	2.070703
S3	P4	1.925474
P4	O6	1.597689
P4	O5	1.601571
O5	C12	1.442849
O6	C13	1.445474
C7	C8	1.521438
C7	C10	1.526110
C7	C9	1.521951
C8	H16	1.090876
C8	H18	1.089964
C8	H17	1.092637
C9	H21	1.092762
C9	H19	1.090154
C9	H20	1.091045
C10	H23	1.091671
C10	H24	1.091471
C10	H22	1.090920
C11	H26	1.089772
C11	H25	1.088834
C12	C14	1.508063
C12	H28	1.088157
C12	H27	1.092595
C13	H29	1.087968
C13	H30	1.091785
C13	C15	1.509308
C14	H33	1.090132
C14	H32	1.090368
C14	H31	1.089474
C15	H36	1.090256
C15	H35	1.089817
C15	H34	1.090406

Solvation input


CPCM Dielectric	-0.02022272Eh
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	-2042.18820899	Eh
Nuclear Repulsion	1702.95914500	Eh
Electronic Energy	-3745.14735399	Eh
One Electron Energy	-6201.29719951	Eh
Two Electron Energy	2456.14984551	Eh
Potential Energy	-4079.15426499	Eh
Kinetic Energy	2036.96605599	Eh
Virial Ratio	2.00256369
Dispersion correction	-0.017831377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.92884	-10.55604	1.37281
y	-6.52908	6.76163	0.23255
z	13.70150	-12.41157	1.28992
μ [Debye]			4.82445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18820899	Eh
Final Single Point Energy	-2042.20604037
CPCM Dielectric	-0.02022272	Eh
Nuclear Repulsion	1702.959145	Eh
Dispersion correction	-0.017831377	Eh

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