Terbufos_CONF287_water

Title:	Terbufos_CONF287_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391048
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_CONF287_water
S	2.853300	-1.442729	0.777379
S	0.014364	-0.598519	1.325261
S	-0.918226	0.012555	-1.910019
P	-1.445636	-0.053592	-0.052192
O	-2.656959	-1.034010	0.294957
O	-1.971390	1.319916	0.587558
C	3.428453	-0.084029	-0.331688
C	3.344331	-0.516266	-1.788387
C	2.642498	1.199993	-0.108427
C	4.886218	0.114181	0.073361
C	1.129547	-1.676852	0.345345
C	-3.772361	-1.228310	-0.603094
C	-1.212241	2.540369	0.468858
C	-4.648345	-0.007173	-0.733579
C	-2.113074	3.694227	0.823610
H	2.313562	-0.660032	-2.115666
H	3.775419	0.259881	-2.425419
H	3.892809	-1.441365	-1.966439
H	3.091622	2.002239	-0.699300
H	2.651917	1.505905	0.937568
H	1.604800	1.105728	-0.428491
H	5.327856	0.898015	-0.544573
H	4.980665	0.422092	1.115910
H	5.475800	-0.792585	-0.071427
H	0.952726	-1.502583	-0.716416
H	0.874842	-2.712498	0.562708
H	-3.394294	-1.546475	-1.576351
H	-4.326873	-2.058596	-0.169642
H	-0.352625	2.490239	1.140983
H	-0.838908	2.640814	-0.552651
H	-5.527864	-0.272065	-1.321119
H	-4.990987	0.349084	0.237640
H	-4.144504	0.809503	-1.250439
H	-2.500332	3.607414	1.838677
H	-1.541917	4.620456	0.763121
H	-2.952629	3.772563	0.132866

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	1.845778
S1	C11	1.792426
S2	C11	1.834849
S2	P4	2.079885
S3	P4	1.932371
P4	O5	1.596570
P4	O6	1.603815
O5	C12	1.445119
O6	C13	1.442187
C7	C9	1.521934
C7	C10	1.525920
C7	C8	1.521801
C8	H18	1.090110
C8	H16	1.090993
C8	H17	1.092726
C9	H20	1.089852
C9	H19	1.092905
C9	H21	1.090020
C10	H23	1.091164
C10	H22	1.091459
C10	H24	1.091236
C11	H26	1.088432
C11	H25	1.090400
C12	H28	1.088457
C12	H27	1.091509
C12	C14	1.508493
C13	H30	1.092221
C13	C15	1.506233
C13	H29	1.092339
C14	H33	1.089936
C14	H31	1.090378
C14	H32	1.089766
C15	H35	1.089853
C15	H34	1.089893
C15	H36	1.090008

Solvation input


CPCM Dielectric	-0.01704052Eh
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	-2042.18703264	Eh
Nuclear Repulsion	1700.53928488	Eh
Electronic Energy	-3742.72631752	Eh
One Electron Energy	-6196.34682392	Eh
Two Electron Energy	2453.62050640	Eh
Potential Energy	-4079.16302164	Eh
Kinetic Energy	2036.97598900	Eh
Virial Ratio	2.00255823
Dispersion correction	-0.018087863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.76564	-6.08565	-0.32001
y	12.77682	-11.93316	0.84366
z	-5.91563	5.58417	-0.33146
μ [Debye]			2.44334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18703264	Eh
Final Single Point Energy	-2042.2051205
CPCM Dielectric	-0.01704052	Eh
Nuclear Repulsion	1700.53928488	Eh
Dispersion correction	-0.018087863	Eh

Report data

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