Terbufos_CONF324_water

Title:	Terbufos_CONF324_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391018
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_CONF324_water
S	1.982697	0.091862	0.918223
S	-0.567153	-1.383765	1.266757
S	-1.039627	-0.044857	-1.852382
P	-1.481557	0.024057	0.023193
O	-3.024775	-0.212708	0.391619
O	-1.185820	1.389510	0.793996
C	3.435807	0.031384	-0.210782
C	3.001038	-0.057637	-1.665792
C	4.140082	1.361837	0.035943
C	4.345364	-1.131697	0.157751
C	1.096905	-1.437517	0.544142
C	-3.922172	-0.985509	-0.430389
C	-1.364956	2.671301	0.148171
C	-3.685277	-2.470914	-0.323831
C	-0.035528	3.252932	-0.260528
H	2.524855	-1.009273	-1.900430
H	2.306670	0.740876	-1.924590
H	3.877265	0.029372	-2.312612
H	4.448155	1.474162	1.076355
H	3.500594	2.207066	-0.224977
H	5.037443	1.419674	-0.583194
H	3.847748	-2.093598	0.026777
H	5.230407	-1.133680	-0.483376
H	4.681498	-1.063298	1.192355
H	1.007556	-1.604602	-0.528791
H	1.571297	-2.310639	0.993468
H	-4.916355	-0.725069	-0.071432
H	-3.840665	-0.650215	-1.465587
H	-2.032431	2.579038	-0.710690
H	-1.861608	3.303228	0.883486
H	-2.720108	-2.763068	-0.737286
H	-3.742582	-2.815683	0.708373
H	-4.457937	-2.989228	-0.892391
H	0.631265	3.362519	0.594053
H	0.458303	2.634936	-1.009175
H	-0.198333	4.242488	-0.688779

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	1.841151
S1	C11	1.806534
S2	P4	2.089150
S2	C11	1.814980
S3	P4	1.928168
P4	O6	1.595638
P4	O5	1.604156
O5	C12	1.441610
O6	C13	1.446433
C7	C8	1.521185
C7	C9	1.525445
C7	C10	1.521798
C8	H18	1.092575
C8	H17	1.089379
C8	H16	1.089686
C9	H19	1.090863
C9	H21	1.091757
C9	H20	1.091529
C10	H24	1.089986
C10	H22	1.090885
C10	H23	1.092863
C11	H26	1.090543
C11	H25	1.089535
C12	C14	1.507946
C12	H28	1.091192
C12	H27	1.088613
C13	H30	1.089350
C13	C15	1.507550
C13	H29	1.091640
C14	H32	1.089768
C14	H31	1.089885
C14	H33	1.090373
C15	H34	1.089464
C15	H35	1.089156
C15	H36	1.090470

Solvation input


CPCM Dielectric	-0.01877087Eh
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	-2042.18489630	Eh
Nuclear Repulsion	1730.23753121	Eh
Electronic Energy	-3772.42242751	Eh
One Electron Energy	-6256.37191528	Eh
Two Electron Energy	2483.94948777	Eh
Potential Energy	-4079.16819724	Eh
Kinetic Energy	2036.98330094	Eh
Virial Ratio	2.00255358
Dispersion correction	-0.018513929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.75296	-15.54145	0.21151
y	3.05856	-3.20949	-0.15092
z	-7.45222	6.92128	-0.53095
μ [Debye]			1.50250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1848963	Eh
Final Single Point Energy	-2042.20341023
CPCM Dielectric	-0.01877087	Eh
Nuclear Repulsion	1730.23753121	Eh
Dispersion correction	-0.018513929	Eh

Report data

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