Terbufos_CONF417_water

Title:	Terbufos_CONF417_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390965
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_CONF417_water
S	3.185039	0.006010	0.228240
S	0.483205	1.122764	1.075586
S	-1.221807	0.424680	-1.802254
P	-1.290023	0.593575	0.120937
O	-1.716255	-0.706160	0.946465
O	-2.353972	1.649315	0.689129
C	2.802834	-1.682246	-0.409069
C	3.933297	-2.544769	0.143452
C	1.458958	-2.181904	0.098078
C	2.832414	-1.688521	-1.930954
C	1.767148	1.000062	-0.234967
C	-2.889454	-1.463692	0.558566
C	-2.481935	2.973685	0.133452
C	-2.480348	-2.769679	-0.071500
C	-3.943953	3.279765	-0.061555
H	3.929813	-2.567218	1.234053
H	3.812924	-3.569857	-0.211974
H	4.912210	-2.194551	-0.188663
H	0.631707	-1.642754	-0.361932
H	1.371737	-2.099711	1.180996
H	1.340770	-3.233870	-0.173084
H	2.057657	-1.049274	-2.357192
H	3.797081	-1.357167	-2.315150
H	2.652051	-2.701575	-2.298855
H	2.126785	2.013467	-0.401561
H	1.305700	0.661016	-1.163562
H	-3.456056	-1.624132	1.474765
H	-3.519204	-0.885229	-0.120411
H	-2.016615	3.671400	0.830333
H	-1.948117	3.040057	-0.817065
H	-1.940791	-2.609192	-1.004288
H	-1.854721	-3.358939	0.599275
H	-3.373654	-3.353229	-0.296086
H	-4.050754	4.295299	-0.442807
H	-4.397421	2.600242	-0.783242
H	-4.496457	3.214897	0.875803

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	1.792516
S1	C7	1.844574
S2	C11	1.838781
S2	P4	2.082242
S3	P4	1.931798
P4	O6	1.602940
P4	O5	1.597649
O5	C12	1.449385
O6	C13	1.441911
C7	C10	1.522185
C7	C9	1.520809
C7	C8	1.525507
C8	H16	1.090838
C8	H17	1.091615
C8	H18	1.091432
C9	H20	1.089530
C9	H21	1.092762
C9	H19	1.089328
C10	H23	1.089947
C10	H22	1.091130
C10	H24	1.092776
C11	H25	1.088155
C11	H26	1.090951
C12	C14	1.506636
C12	H27	1.089128
C12	H28	1.091886
C13	H29	1.090400
C13	C15	1.506390
C13	H30	1.092176
C14	H32	1.090218
C14	H31	1.089482
C14	H33	1.090397
C15	H34	1.089986
C15	H35	1.090054
C15	H36	1.090004

Solvation input


CPCM Dielectric	-0.01764177Eh
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	-2042.18574116	Eh
Nuclear Repulsion	1705.18689355	Eh
Electronic Energy	-3747.37263471	Eh
One Electron Energy	-6205.77407798	Eh
Two Electron Energy	2458.40144327	Eh
Potential Energy	-4079.15602220	Eh
Kinetic Energy	2036.97028104	Eh
Virial Ratio	2.00256040
Dispersion correction	-0.018480630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.74484	-0.14149	-0.88633
y	-13.13734	12.92853	-0.20881
z	-5.47187	5.24762	-0.22425
μ [Debye]			2.38370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18574116	Eh
Final Single Point Energy	-2042.20422179
CPCM Dielectric	-0.01764177	Eh
Nuclear Repulsion	1705.18689355	Eh
Dispersion correction	-0.018480630	Eh

Report data

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