Terbufos_CONF458_water

Title:	Terbufos_CONF458_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390942
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_CONF458_water
S	3.072476	-0.220154	0.759649
S	0.147309	0.056308	1.350348
S	-1.004112	0.918570	-1.753815
P	-1.429997	0.582314	0.100972
O	-2.466913	-0.611710	0.371234
O	-2.141572	1.774458	0.890081
C	3.071835	-1.376402	-0.679103
C	4.246400	-2.308982	-0.397571
C	1.777667	-2.172811	-0.762739
C	3.313401	-0.607703	-1.971130
C	1.608229	0.783944	0.512140
C	-2.272678	-1.918098	-0.205638
C	-3.254229	2.491784	0.297897
C	-3.597885	-2.635416	-0.221301
C	-2.819407	3.870201	-0.127538
H	4.100813	-2.877474	0.522222
H	4.345389	-3.022560	-1.217799
H	5.189440	-1.765049	-0.318227
H	1.567947	-2.704109	0.165290
H	1.862941	-2.911698	-1.563228
H	0.920004	-1.541433	-0.997061
H	3.366502	-1.305674	-2.809557
H	2.507652	0.093947	-2.191287
H	4.249283	-0.050342	-1.937274
H	1.798667	1.764222	0.944497
H	1.382821	0.919690	-0.546040
H	-1.876954	-1.820021	-1.219133
H	-1.537666	-2.459686	0.393955
H	-3.667774	1.935505	-0.545765
H	-4.021402	2.537305	1.070032
H	-4.013269	-2.738886	0.781047
H	-4.323495	-2.119964	-0.850416
H	-3.453990	-3.636488	-0.626892
H	-3.681460	4.414520	-0.513949
H	-2.414739	4.438765	0.709933
H	-2.068646	3.825224	-0.916239

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	1.845784
S1	C11	1.792622
S2	C11	1.834757
S2	P4	2.079788
S3	P4	1.932532
P4	O5	1.604347
P4	O6	1.596947
O5	C12	1.441235
O6	C13	1.450257
C7	C10	1.522690
C7	C8	1.525965
C7	C9	1.521885
C8	H16	1.091054
C8	H18	1.091551
C8	H17	1.091681
C9	H20	1.092707
C9	H21	1.090473
C9	H19	1.089724
C10	H22	1.092219
C10	H23	1.090877
C10	H24	1.089804
C11	H26	1.090404
C11	H25	1.088184
C12	H28	1.092278
C12	H27	1.092423
C12	C14	1.506972
C13	H30	1.089412
C13	C15	1.506685
C13	H29	1.091893
C14	H33	1.089658
C14	H32	1.089948
C14	H31	1.089932
C15	H36	1.089823
C15	H34	1.090290
C15	H35	1.090128

Solvation input


CPCM Dielectric	-0.01743938Eh
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	-2042.18704554	Eh
Nuclear Repulsion	1690.13439447	Eh
Electronic Energy	-3732.32144001	Eh
One Electron Energy	-6175.48233819	Eh
Two Electron Energy	2443.16089818	Eh
Potential Energy	-4079.15024348	Eh
Kinetic Energy	2036.96319795	Eh
Virial Ratio	2.00256453
Dispersion correction	-0.017555010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.78381	-3.37836	-0.59455
y	-9.33029	8.68955	-0.64074
z	-9.74373	9.23011	-0.51362
μ [Debye]			2.57693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18704554	Eh
Final Single Point Energy	-2042.20460055
CPCM Dielectric	-0.01743938	Eh
Nuclear Repulsion	1690.13439447	Eh
Dispersion correction	-0.017555010	Eh

Report data

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