Terbufos_CONF511_water

Title:	Terbufos_CONF511_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390920
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_CONF511_water
S	1.554838	-1.513434	0.393354
S	-0.316717	0.409281	1.628127
S	-0.229270	1.484124	-1.598525
P	-1.329536	0.803828	-0.172918
O	-2.248373	-0.456546	-0.506387
O	-2.519786	1.728668	0.360337
C	3.208582	-1.474212	-0.417251
C	3.362264	-2.873482	-1.005662
C	3.247066	-0.437451	-1.529802
C	4.295766	-1.206526	0.613848
C	1.385968	0.152733	1.069692
C	-1.745142	-1.636453	-1.170082
C	-2.277111	3.086860	0.779128
C	-1.887004	-2.829633	-0.260815
C	-3.589360	3.825360	0.775769
H	3.306714	-3.646786	-0.238148
H	2.598367	-3.080018	-1.757064
H	4.336537	-2.958719	-1.491062
H	3.166317	0.581336	-1.150843
H	2.445937	-0.594437	-2.250809
H	4.199955	-0.508511	-2.060273
H	4.188523	-0.222576	1.073805
H	4.287088	-1.955265	1.406715
H	5.277213	-1.236157	0.133959
H	2.002532	0.296113	1.957154
H	1.638983	0.920846	0.339577
H	-2.338456	-1.756538	-2.076143
H	-0.704280	-1.495055	-1.466375
H	-1.835807	3.075208	1.777496
H	-1.565090	3.560696	0.099849
H	-2.925324	-2.996569	0.026153
H	-1.538131	-3.720153	-0.783976
H	-1.288239	-2.716773	0.642576
H	-4.311026	3.369649	1.453672
H	-3.419230	4.848634	1.110028
H	-4.022904	3.867099	-0.223051

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	1.842142
S1	C11	1.806118
S2	P4	2.103624
S2	C11	1.810194
S3	P4	1.925031
P4	O6	1.598870
P4	O5	1.594994
O5	C12	1.444269
O6	C13	1.441861
C7	C10	1.522101
C7	C8	1.525714
C7	C9	1.521225
C8	H16	1.090946
C8	H18	1.091827
C8	H17	1.091238
C9	H21	1.092907
C9	H19	1.089980
C9	H20	1.089176
C10	H22	1.091430
C10	H23	1.090561
C10	H24	1.092891
C11	H26	1.089533
C11	H25	1.090091
C12	H27	1.089674
C12	H28	1.091410
C12	C14	1.506841
C13	H29	1.091615
C13	H30	1.092206
C13	C15	1.505786
C14	H33	1.089666
C14	H31	1.090104
C14	H32	1.090154
C15	H36	1.089653
C15	H35	1.089845
C15	H34	1.089966

Solvation input


CPCM Dielectric	-0.01850799Eh
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	-2042.18653188	Eh
Nuclear Repulsion	1710.37188700	Eh
Electronic Energy	-3752.55841888	Eh
One Electron Energy	-6216.24772582	Eh
Two Electron Energy	2463.68930695	Eh
Potential Energy	-4079.16720874	Eh
Kinetic Energy	2036.98067686	Eh
Virial Ratio	2.00255567
Dispersion correction	-0.017671764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.71669	-12.51501	1.20167
y	-7.35187	7.31289	-0.03898
z	-2.38110	2.86146	0.48037
μ [Debye]			3.29091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18653188	Eh
Final Single Point Energy	-2042.20420365
CPCM Dielectric	-0.01850799	Eh
Nuclear Repulsion	1710.371887	Eh
Dispersion correction	-0.017671764	Eh

Report data

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