Terbufos_CONF572_water

Title:	Terbufos_CONF572_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390882
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_CONF572_water
S	1.947499	-0.667882	1.292487
S	0.547394	0.406416	-1.237105
S	-2.555498	-0.276716	-2.083546
P	-1.401079	0.132156	-0.596194
O	-1.276747	-0.955038	0.564652
O	-1.791265	1.425590	0.272438
C	3.630472	-1.057550	0.649892
C	3.619811	-1.228559	-0.861853
C	4.621129	0.020930	1.065539
C	3.979780	-2.381144	1.324214
C	1.440824	0.758419	0.330038
C	-2.394418	-1.779138	0.964740
C	-2.075535	2.691425	-0.354247
C	-3.492291	-1.002691	1.649298
C	-3.163278	3.378764	0.429463
H	4.602026	-1.573396	-1.193929
H	2.879282	-1.961711	-1.180937
H	3.420130	-0.290901	-1.382741
H	4.368743	0.995290	0.644046
H	5.621186	-0.235283	0.707437
H	4.667624	0.122944	2.149861
H	4.989486	-2.681118	1.037481
H	3.957354	-2.302100	2.412629
H	3.297774	-3.178342	1.025538
H	0.815789	1.393583	0.955764
H	2.301257	1.361578	0.040111
H	-2.776346	-2.310198	0.090821
H	-1.960527	-2.513916	1.640176
H	-1.157944	3.281371	-0.363690
H	-2.389106	2.536535	-1.389033
H	-4.234820	-1.708827	2.022119
H	-3.115154	-0.435005	2.499479
H	-4.003308	-0.320723	0.969589
H	-4.086201	2.798883	0.417389
H	-2.869063	3.546325	1.465474
H	-3.370681	4.349772	-0.019912

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	1.793701
S1	C7	1.843141
S2	C11	1.837950
S2	P4	2.069428
S3	P4	1.926675
P4	O6	1.606156
P4	O5	1.595310
O5	C12	1.445130
O6	C13	1.440792
C7	C8	1.521424
C7	C10	1.525984
C7	C9	1.522262
C8	H17	1.089821
C8	H16	1.092673
C8	H18	1.091054
C9	H20	1.092701
C9	H21	1.090102
C9	H19	1.091207
C10	H24	1.090809
C10	H22	1.091653
C10	H23	1.091512
C11	H26	1.090047
C11	H25	1.088869
C12	H27	1.091617
C12	H28	1.088289
C12	C14	1.508912
C13	H29	1.090916
C13	H30	1.092291
C13	C15	1.506593
C14	H33	1.090056
C14	H32	1.089636
C14	H31	1.090400
C15	H35	1.089935
C15	H34	1.090043
C15	H36	1.089867

Solvation input


CPCM Dielectric	-0.02267469Eh
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	-2042.18829599	Eh
Nuclear Repulsion	1690.01746744	Eh
Electronic Energy	-3732.20576343	Eh
One Electron Energy	-6175.57774454	Eh
Two Electron Energy	2443.37198111	Eh
Potential Energy	-4079.15393677	Eh
Kinetic Energy	2036.96564079	Eh
Virial Ratio	2.00256394
Dispersion correction	-0.017027214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.09385	-10.93355	1.16030
y	1.50215	-0.49824	1.00392
z	12.05239	-10.77218	1.28021
μ [Debye]			5.07919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18829599	Eh
Final Single Point Energy	-2042.2053232
CPCM Dielectric	-0.02267469	Eh
Nuclear Repulsion	1690.01746744	Eh
Dispersion correction	-0.017027214	Eh

Report data

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