prosulfuron_CONF416_gas

Title:	prosulfuron_CONF416_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427177
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F3N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
prosulfuron_CONF416_gas
S	1.302284	1.485645	1.758089
F	-0.188268	-2.554980	-0.400903
F	1.478348	-3.485843	-1.395718
F	-0.039839	-2.479194	-2.547094
O	1.340606	0.328236	2.629822
O	1.198541	2.811877	2.312234
O	0.173268	2.960314	-0.613065
O	-3.095033	-1.899609	1.737935
N	-0.021102	1.165837	0.778093
N	-1.643792	1.634461	-0.820170
N	-3.594237	0.571453	-1.311448
N	-2.300918	-0.156327	0.512812
N	-4.317889	-1.248077	-0.004099
C	3.054895	0.297798	-0.061592
C	2.302969	-1.008940	-0.065332
C	2.671051	1.455328	0.622666
C	1.449634	-1.124124	-1.331780
C	4.194829	0.384968	-0.855768
C	3.380514	2.643535	0.500470
C	0.676185	-2.414054	-1.418944
C	4.917459	1.559633	-0.976214
C	4.506129	2.696478	-0.301179
C	-0.439430	2.003793	-0.220919
C	-2.538711	0.643902	-0.520708
C	-4.453865	-0.399644	-1.009151
C	-3.227328	-1.078968	0.727463
C	-5.663465	-0.522800	-1.870335
C	-1.972093	-1.762783	2.600041
H	3.032272	-1.820778	-0.042658
H	1.693403	-1.126149	0.825967
H	0.739002	-0.298441	-1.386196
H	2.080547	-1.048501	-2.220217
H	4.524894	-0.499266	-1.388594
H	3.049347	3.525432	1.028604
H	5.801630	1.584916	-1.599160
H	5.056377	3.622403	-0.394391
H	-0.656135	0.419060	1.079295
H	-1.915979	2.225209	-1.592863
H	-6.254026	-1.389150	-1.588273
H	-6.276933	0.374125	-1.776689
H	-5.374381	-0.599750	-2.917991
H	-1.033679	-1.934772	2.074053
H	-2.097046	-2.524014	3.364283
H	-1.941741	-0.780686	3.073151

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	C16	1.778659
S1	N9	1.677504
S1	O5	1.449477
S1	O6	1.441087
F2	C20	1.342962
F3	C20	1.338931
F4	C20	1.337780
O7	C23	1.201711
O8	C28	1.422302
O8	C26	1.308437
N9	C23	1.369377
N9	H37	1.025507
N10	C23	1.394990
N10	C24	1.368124
N10	H38	1.010012
N11	C25	1.331681
N11	C24	1.320853
N12	C24	1.328561
N12	C26	1.324982
N13	C26	1.324048
N13	C25	1.322293
C14	C15	1.507638
C14	C16	1.398364
C14	C18	1.392036
C15	C17	1.531450
C15	H29	1.091548
C15	H30	1.086150
C16	C19	1.389282
C17	C20	1.506566
C17	H32	1.092287
C17	H31	1.090739
C18	C21	1.384391
C18	H33	1.083843
C19	C22	1.382915
C19	H34	1.079972
C21	C22	1.384659
C21	H35	1.081878
C22	H36	1.081110
C25	C27	1.489945
C27	H40	1.090682
C27	H41	1.089529
C27	H39	1.085764
C28	H44	1.090536
C28	H42	1.089433
C28	H43	1.085888

Total SCF energy

	Value	Units
Total Energy	-1853.85712549	Eh
Nuclear Repulsion	3123.47846870	Eh
Electronic Energy	-4977.33559419	Eh
One Electron Energy	-8757.89788211	Eh
Two Electron Energy	3780.56228792	Eh
Potential Energy	-3701.29642130	Eh
Kinetic Energy	1847.43929581	Eh
Virial Ratio	2.00347391
Dispersion correction	-0.026620585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.86138	1.21423	0.35284
y	7.06130	-7.34117	-0.27988
z	0.65395	-1.74752	-1.09356
μ [Debye]			3.00611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85712549	Eh
Final Single Point Energy	-1853.88374607
Nuclear Repulsion	3123.4784687	Eh
Dispersion correction	-0.026620585	Eh

Report data

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