mesosulfuron_CONF286_gas

Title:	mesosulfuron_CONF286_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428922
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N5O9S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
mesosulfuron_CONF286_gas
S	-0.500320	1.283922	-1.878491
S	5.200706	0.213969	0.561279
O	0.169433	1.107410	-3.141816
O	-1.698947	2.088563	-1.773130
O	-1.489665	3.626983	1.421041
O	5.202719	1.131230	1.686738
O	6.330074	-0.653602	0.295229
O	-1.724738	1.423714	1.127162
O	1.092137	-1.193678	-1.331107
O	-3.589013	-5.409099	1.171279
O	-5.066825	-1.170539	-0.013941
N	4.940141	1.083044	-0.845216
N	-0.957768	-0.203156	-1.282331
N	-0.658141	-2.389086	-0.562004
N	-2.119658	-3.897578	0.300341
N	-2.875506	-1.743337	-0.297854
C	0.699182	1.899352	-0.712579
C	3.001179	2.468083	-0.303515
C	4.440498	2.443937	-0.741558
C	2.023133	1.895158	-1.109821
C	0.313175	2.485854	0.495027
C	2.625617	3.043600	0.898598
C	1.293603	3.066744	1.285706
C	-1.083869	2.432915	1.019921
C	3.739763	-0.791816	0.677331
C	-0.089434	-1.239240	-1.087488
C	-1.947085	-2.675842	-0.173792
C	-2.794293	3.704799	1.983865
C	-3.349272	-4.203733	0.686158
C	-4.104208	-2.065144	0.092735
C	-4.414229	-3.313958	0.607174
C	-2.513784	-6.330248	1.258494
C	-4.750960	0.119303	-0.523553
H	5.044450	3.067790	-0.077203
H	4.517223	2.874028	-1.741847
H	2.299338	1.440104	-2.051249
H	3.378120	3.474283	1.545671
H	1.022485	3.527057	2.225929
H	5.711892	0.954118	-1.485734
H	-1.915414	-0.304106	-0.929927
H	3.856338	-1.428272	1.553204
H	3.641438	-1.394961	-0.220186
H	2.862212	-0.161278	0.789923
H	-2.943654	4.748287	2.245197
H	-2.884392	3.086688	2.877308
H	-3.552935	3.398433	1.263764
H	-5.411634	-3.576288	0.924297
H	-1.717592	-5.963619	1.906942
H	-2.089781	-6.551652	0.278669
H	-2.938203	-7.236248	1.682730
H	-4.365399	0.071557	-1.542917
H	-5.688484	0.668669	-0.525582
H	-4.027105	0.636951	0.105996
H	-0.003572	-3.145642	-0.433164

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	C17	1.782389
S1	N13	1.666153
S1	O4	1.447499
S1	O3	1.440734
S2	C25	1.777477
S2	N12	1.673742
S2	O6	1.451906
S2	O7	1.448770
O5	C28	1.422983
O5	C24	1.323392
O8	C24	1.200292
O9	C26	1.207285
O10	C32	1.418534
O10	C29	1.321259
O11	C33	1.422381
O11	C30	1.318457
N12	C19	1.453416
N12	H39	1.011180
N13	C26	1.365810
N13	H40	1.025410
N14	C26	1.386256
N14	C27	1.376341
N14	H54	1.008681
N15	C29	1.324589
N15	C27	1.321825
N16	C30	1.328845
N16	C27	1.321712
C17	C21	1.396889
C17	C20	1.382268
C18	C19	1.504694
C18	C20	1.391024
C18	C22	1.384681
C19	H34	1.093306
C19	H35	1.091532
C20	H36	1.081504
C21	C24	1.493335
C21	C23	1.387028
C22	C23	1.387317
C22	H37	1.081874
C23	H38	1.081394
C25	H41	1.088953
C25	H43	1.086440
C25	H42	1.085812
C28	H45	1.090147
C28	H46	1.089928
C28	H44	1.086034
C29	C31	1.389990
C30	C31	1.385748
C31	H47	1.078981
C32	H49	1.090346
C32	H48	1.090332
C32	H50	1.086712
C33	H51	1.090890
C33	H53	1.090072
C33	H52	1.086627

Total SCF energy

	Value	Units
Total Energy	-2407.83904134	Eh
Nuclear Repulsion	4127.55766073	Eh
Electronic Energy	-6535.39670207	Eh
One Electron Energy	-11517.75466044	Eh
Two Electron Energy	4982.35795838	Eh
Potential Energy	-4807.53162972	Eh
Kinetic Energy	2399.69258838	Eh
Virial Ratio	2.00339479
Dispersion correction	-0.033830327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.08744	4.49752	-1.58992
y	-1.63556	1.67899	0.04342
z	8.99195	-7.95056	1.04139
μ [Debye]			4.83224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.83904134	Eh
Final Single Point Energy	-2407.87287167
Nuclear Repulsion	4127.55766073	Eh
Dispersion correction	-0.033830327	Eh

Report data

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