Terbufos_CONF30_water

Title:	Terbufos_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391039
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_CONF30_water
S	2.181327	0.121393	-0.911111
S	-0.138560	-1.269710	0.579453
S	-1.908828	-0.333260	-2.179441
P	-1.453393	0.059378	-0.350579
O	-2.634163	0.057197	0.730664
O	-0.841733	1.524487	-0.215868
C	3.538218	-0.061503	0.325969
C	4.474434	-1.187102	-0.089973
C	4.265575	1.278525	0.274378
C	2.990608	-0.303154	1.724136
C	1.178866	-1.351975	-0.687142
C	-3.849960	-0.703451	0.572526
C	-0.375632	2.094824	1.024784
C	-3.647681	-2.179953	0.802586
C	-1.364724	3.103995	1.553363
H	5.297456	-1.268638	0.624153
H	3.969055	-2.154009	-0.110145
H	4.900985	-1.007117	-1.076803
H	3.619306	2.099284	0.589322
H	4.640447	1.501727	-0.726082
H	5.123893	1.251887	0.948479
H	2.285233	0.472784	2.021571
H	2.491942	-1.268922	1.810999
H	3.816471	-0.303474	2.439743
H	0.711704	-1.582655	-1.644887
H	1.791438	-2.212293	-0.415753
H	-4.533861	-0.285367	1.308750
H	-4.265740	-0.515062	-0.418571
H	-0.179646	1.311814	1.760023
H	0.579136	2.564050	0.791334
H	-3.008879	-2.629208	0.042186
H	-3.218536	-2.380318	1.784077
H	-4.617221	-2.676427	0.753626
H	-0.945081	3.580043	2.439796
H	-1.568209	3.885766	0.821669
H	-2.307896	2.640158	1.839327

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	1.845256
S1	C11	1.796080
S2	P4	2.088114
S2	C11	1.829383
S3	P4	1.925181
P4	O5	1.601034
P4	O6	1.593367
O5	C12	1.442829
O6	C13	1.442828
C7	C9	1.525577
C7	C10	1.520902
C7	C8	1.521999
C8	H17	1.091203
C8	H16	1.092698
C8	H18	1.090034
C9	H19	1.091100
C9	H20	1.091452
C9	H21	1.091710
C10	H24	1.092769
C10	H22	1.090001
C10	H23	1.090376
C11	H26	1.090433
C11	H25	1.090289
C12	H28	1.091163
C12	C14	1.507946
C12	H27	1.088366
C13	H30	1.089153
C13	C15	1.508683
C13	H29	1.091829
C14	H32	1.089787
C14	H33	1.090363
C14	H31	1.090003
C15	H34	1.090177
C15	H36	1.089263
C15	H35	1.089930

Solvation input


CPCM Dielectric	-0.02264116Eh
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	-2042.18693652	Eh
Nuclear Repulsion	1723.38354485	Eh
Electronic Energy	-3765.57048137	Eh
One Electron Energy	-6242.21649400	Eh
Two Electron Energy	2476.64601263	Eh
Potential Energy	-4079.16419370	Eh
Kinetic Energy	2036.97725718	Eh
Virial Ratio	2.00255755
Dispersion correction	-0.018293903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.60132	-13.68922	0.91210
y	1.69120	-2.10825	-0.41704
z	15.10093	-12.65289	2.44804
μ [Debye]			6.72437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18693652	Eh
Final Single Point Energy	-2042.20523042
CPCM Dielectric	-0.02264116	Eh
Nuclear Repulsion	1723.38354485	Eh
Dispersion correction	-0.018293903	Eh

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