Terbufos_CONF552_water

Title:	Terbufos_CONF552_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390896
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_CONF552_water
S	1.858749	-0.958784	1.139778
S	0.651191	0.820895	-1.070486
S	-2.499480	0.561807	-1.979721
P	-1.318806	0.682603	-0.460907
O	-1.403303	-0.511502	0.606184
O	-1.482213	1.943150	0.507746
C	3.468583	-1.418417	0.369142
C	3.633259	-2.896825	0.708815
C	3.439781	-1.233071	-1.141071
C	4.596033	-0.606780	0.991418
C	1.556006	0.698345	0.526847
C	-1.526819	-1.884457	0.177089
C	-2.758386	2.224020	1.133610
C	-2.940917	-2.370075	0.371549
C	-3.422155	3.397954	0.461448
H	4.591514	-3.253620	0.326471
H	3.623830	-3.071594	1.786259
H	2.847294	-3.503785	0.257063
H	3.370927	-0.182623	-1.427831
H	2.609051	-1.769511	-1.599626
H	4.368367	-1.616928	-1.570173
H	4.655453	-0.767635	2.067685
H	5.552049	-0.901724	0.552418
H	4.477985	0.463482	0.815208
H	1.009852	1.253342	1.287784
H	2.490436	1.237135	0.369105
H	-1.217268	-1.991049	-0.865120
H	-0.823066	-2.451026	0.783768
H	-3.405352	1.344499	1.110196
H	-2.535397	2.437259	2.178326
H	-3.251239	-2.286320	1.413158
H	-3.643489	-1.814026	-0.248845
H	-3.001782	-3.421348	0.089100
H	-2.789901	4.285563	0.489970
H	-3.666803	3.174372	-0.576798
H	-4.349993	3.631731	0.984121

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	1.792600
S1	C7	1.843016
S2	C11	1.839886
S2	P4	2.066785
S3	P4	1.927532
P4	O6	1.598114
P4	O5	1.603655
O5	C12	1.443740
O6	C13	1.448865
C7	C8	1.525839
C7	C9	1.521817
C7	C10	1.522211
C8	H16	1.091669
C8	H17	1.091567
C8	H18	1.090973
C9	H21	1.092587
C9	H20	1.090024
C9	H19	1.091061
C10	H24	1.091076
C10	H22	1.089842
C10	H23	1.092556
C11	H26	1.090109
C11	H25	1.088729
C12	C14	1.507751
C12	H28	1.088268
C12	H27	1.092421
C13	H30	1.089324
C13	H29	1.092095
C13	C15	1.506822
C14	H31	1.090075
C14	H32	1.089810
C14	H33	1.090255
C15	H36	1.090285
C15	H34	1.090141
C15	H35	1.089861

Solvation input


CPCM Dielectric	-0.02076779Eh
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	-2042.18822792	Eh
Nuclear Repulsion	1698.87374238	Eh
Electronic Energy	-3741.06197030	Eh
One Electron Energy	-6193.08504206	Eh
Two Electron Energy	2452.02307175	Eh
Potential Energy	-4079.15120337	Eh
Kinetic Energy	2036.96297546	Eh
Virial Ratio	2.00256522
Dispersion correction	-0.017505822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.57264	-10.30444	1.26820
y	-9.18669	8.71794	-0.46875
z	8.59987	-7.05212	1.54775
μ [Debye]			5.22374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18822792	Eh
Final Single Point Energy	-2042.20573374
CPCM Dielectric	-0.02076779	Eh
Nuclear Repulsion	1698.87374238	Eh
Dispersion correction	-0.017505822	Eh

Report data

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