Terbufos_CONF316_water

Title:	Terbufos_CONF316_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391027
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_CONF316_water
S	2.050740	-0.406890	1.205491
S	0.370915	0.158699	-1.337099
S	-2.916143	0.005197	-1.555827
P	-1.448345	0.570593	-0.440101
O	-1.423671	-0.035674	1.043015
O	-1.311325	2.132534	-0.126678
C	3.433572	-1.382218	0.469255
C	4.655083	-0.499437	0.261822
C	3.726591	-2.449359	1.520080
C	3.015767	-2.038598	-0.837872
C	1.593243	0.743113	-0.092414
C	-1.985270	-1.321366	1.370275
C	-2.431320	2.878643	0.406884
C	-1.203752	-2.480816	0.801828
C	-3.063185	3.717096	-0.674524
H	5.477138	-1.096037	-0.141086
H	4.465419	0.306006	-0.449235
H	4.989226	-0.053250	1.198462
H	4.562844	-3.067117	1.187066
H	2.869555	-3.105706	1.678454
H	4.004037	-2.010641	2.480157
H	2.117446	-2.644206	-0.718103
H	2.833576	-1.307978	-1.627060
H	3.819752	-2.690615	-1.187760
H	1.215422	1.649984	0.375887
H	2.465764	1.040040	-0.674487
H	-1.983364	-1.351108	2.458731
H	-3.024132	-1.351272	1.036306
H	-3.164056	2.207883	0.860476
H	-2.021228	3.500261	1.201752
H	-1.260854	-2.518373	-0.286273
H	-0.154390	-2.437959	1.092205
H	-1.630096	-3.407870	1.186544
H	-3.855965	4.326371	-0.240110
H	-2.337605	4.389600	-1.132074
H	-3.503649	3.095144	-1.453165

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	1.793423
S1	C7	1.845408
S2	C11	1.839801
S2	P4	2.069775
S3	P4	1.928457
P4	O6	1.598958
P4	O5	1.602436
O5	C12	1.440658
O6	C13	1.447673
C7	C10	1.521176
C7	C9	1.526068
C7	C8	1.521322
C8	H18	1.089967
C8	H17	1.091015
C8	H16	1.092722
C9	H19	1.091715
C9	H21	1.091420
C9	H20	1.091047
C10	H23	1.090787
C10	H22	1.089994
C10	H24	1.092675
C11	H26	1.090077
C11	H25	1.088333
C12	H27	1.088864
C12	H28	1.091634
C12	C14	1.509380
C13	H30	1.089220
C13	H29	1.092047
C13	C15	1.507216
C14	H31	1.090245
C14	H33	1.090507
C14	H32	1.089640
C15	H35	1.089991
C15	H34	1.090152
C15	H36	1.089548

Solvation input


CPCM Dielectric	-0.02047874Eh
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	-2042.18683654	Eh
Nuclear Repulsion	1707.39561048	Eh
Electronic Energy	-3749.58244702	Eh
One Electron Energy	-6210.21681472	Eh
Two Electron Energy	2460.63436769	Eh
Potential Energy	-4079.14852637	Eh
Kinetic Energy	2036.96168983	Eh
Virial Ratio	2.00256517
Dispersion correction	-0.018235858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.87725	-14.48075	1.39650
y	-6.77879	6.90473	0.12595
z	7.36204	-6.07546	1.28657
μ [Debye]			4.83699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18683654	Eh
Final Single Point Energy	-2042.2050724
CPCM Dielectric	-0.02047874	Eh
Nuclear Repulsion	1707.39561048	Eh
Dispersion correction	-0.018235858	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License