Terbufos_CONF31_water

Title:	Terbufos_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391032
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_CONF31_water
S	1.852115	-1.280732	-0.711648
S	0.447060	1.290123	0.262400
S	-1.659822	0.499775	-2.290558
P	-1.362599	0.477155	-0.388798
O	-1.473830	-1.004682	0.186564
O	-2.375493	1.308052	0.533606
C	3.234928	-1.408845	0.501738
C	4.532567	-0.933793	-0.136668
C	2.938972	-0.625555	1.771349
C	3.314186	-2.899611	0.814571
C	1.602683	0.486015	-0.906097
C	-1.192956	-1.386834	1.549239
C	-3.119291	2.449600	0.058492
C	-2.471291	-1.612681	2.317192
C	-2.267282	3.686361	-0.077027
H	4.484907	0.116596	-0.428590
H	5.355024	-1.033278	0.575867
H	4.780464	-1.519889	-1.021767
H	2.912623	0.450493	1.597143
H	3.729740	-0.812680	2.501908
H	1.989339	-0.922690	2.216441
H	4.145596	-3.083279	1.497730
H	2.402144	-3.258058	1.294260
H	3.487438	-3.496915	-0.082348
H	2.540853	1.033026	-0.809089
H	1.232420	0.661332	-1.916282
H	-0.609044	-2.303777	1.480384
H	-0.565606	-0.638021	2.036384
H	-3.597929	2.197369	-0.889194
H	-3.901614	2.596100	0.800883
H	-2.224491	-1.989476	3.310050
H	-3.041043	-0.692714	2.442594
H	-3.105512	-2.353550	1.830272
H	-1.519411	3.584831	-0.863449
H	-2.910769	4.526656	-0.339189
H	-1.761992	3.931229	0.857041

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	1.844150
S1	C11	1.794832
S2	C11	1.829601
S2	P4	2.088023
S3	P4	1.924979
P4	O5	1.593504
P4	O6	1.602240
O5	C12	1.442849
O6	C13	1.442949
C7	C8	1.522204
C7	C10	1.525297
C7	C9	1.520870
C8	H16	1.091241
C8	H17	1.092721
C8	H18	1.090120
C9	H19	1.090377
C9	H20	1.092724
C9	H21	1.090045
C10	H22	1.091642
C10	H23	1.091057
C10	H24	1.091445
C11	H25	1.090319
C11	H26	1.090094
C12	H27	1.089256
C12	H28	1.091604
C12	C14	1.508277
C13	H30	1.088410
C13	C15	1.507933
C13	H29	1.091249
C14	H33	1.090052
C14	H31	1.090253
C14	H32	1.089349
C15	H34	1.089990
C15	H35	1.090367
C15	H36	1.089845

Solvation input


CPCM Dielectric	-0.02276011Eh
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	-2042.18697046	Eh
Nuclear Repulsion	1722.06065703	Eh
Electronic Energy	-3764.24762749	Eh
One Electron Energy	-6239.57686107	Eh
Two Electron Energy	2475.32923358	Eh
Potential Energy	-4079.16165270	Eh
Kinetic Energy	2036.97468224	Eh
Virial Ratio	2.00255884
Dispersion correction	-0.018207114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.48753	-12.31176	1.17577
y	-3.64470	4.26668	0.62198
z	15.62206	-13.34221	2.27985
μ [Debye]			6.70910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18697046	Eh
Final Single Point Energy	-2042.20517757
CPCM Dielectric	-0.02276011	Eh
Nuclear Repulsion	1722.06065703	Eh
Dispersion correction	-0.018207114	Eh

Report data

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