mesosulfuron_CONF289_gas

Title:	mesosulfuron_CONF289_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428919
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_CONF289_gas
S	-0.277884	1.483441	1.154737
S	5.711573	0.456339	0.527293
O	-1.460479	2.316981	1.175966
O	0.662838	1.499852	2.246265
O	-1.925259	3.382472	-2.142000
O	6.719955	1.003887	1.409545
O	6.057456	-0.381683	-0.604239
O	-2.197607	1.264179	-1.479190
O	1.136304	-1.139767	0.824886
O	-3.996300	-5.509172	0.162475
O	-5.165698	-1.052605	0.730148
N	4.835700	1.754994	-0.033204
N	-0.869011	-0.063436	0.957058
N	-0.747718	-2.361115	0.647922
N	-2.368160	-3.931288	0.407389
N	-2.966319	-1.665468	0.690924
C	0.625563	1.800706	-0.347847
C	2.784398	1.997601	-1.388613
C	4.283270	1.816715	-1.362683
C	2.004579	1.710702	-0.278991
C	-0.014345	2.212310	-1.514407
C	2.154185	2.429619	-2.547698
C	0.775914	2.547190	-2.607145
C	-1.498081	2.219008	-1.677524
C	4.538631	-0.441596	1.521695
C	-0.070436	-1.164053	0.817029
C	-2.091475	-2.650679	0.581470
C	-3.324710	3.506055	-2.369740
C	-3.652928	-4.245324	0.337379
C	-4.251862	-1.996294	0.620464
C	-4.671099	-3.304908	0.439894
C	-2.968525	-6.481329	0.057756
C	-4.744291	0.296189	0.895239
H	4.761202	2.617810	-1.933657
H	4.537050	0.893029	-1.887206
H	2.476288	1.422179	0.647888
H	2.743590	2.682063	-3.421386
H	0.310265	2.891112	-3.520774
H	5.104165	2.624842	0.402061
H	-1.879381	-0.181059	0.824274
H	5.052921	-1.310198	1.930130
H	3.695384	-0.767044	0.917727
H	4.189520	0.192061	2.333534
H	-3.477621	4.515769	-2.739553
H	-3.886778	3.368372	-1.446068
H	-3.677239	2.787286	-3.109721
H	-5.714540	-3.573546	0.382649
H	-3.477517	-7.431774	-0.078663
H	-2.356711	-6.522676	0.959366
H	-2.317156	-6.292106	-0.795950
H	-4.165063	0.432384	1.809572
H	-4.156762	0.643661	0.045793
H	-5.658623	0.879073	0.965900
H	-0.141851	-3.161001	0.544012

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	1.781750
S1	N13	1.667734
S1	O3	1.446987
S1	O4	1.441062
S2	C25	1.780706
S2	N12	1.663675
S2	O7	1.449924
S2	O6	1.447416
O5	C28	1.423236
O5	C24	1.323581
O8	C24	1.200155
O9	C26	1.207010
O10	C32	1.418583
O10	C29	1.321290
O11	C33	1.422703
O11	C30	1.318209
N12	C19	1.441008
N12	H39	1.009041
N13	C26	1.367000
N13	H40	1.025824
N14	C26	1.385736
N14	C27	1.376207
N14	H54	1.008806
N15	C29	1.324443
N15	C27	1.321672
N16	C30	1.329297
N16	C27	1.322109
C17	C21	1.392754
C17	C20	1.383664
C18	C19	1.509970
C18	C22	1.388267
C18	C20	1.386250
C19	H34	1.093702
C19	H35	1.092119
C20	H36	1.079287
C21	C24	1.492690
C21	C23	1.389507
C22	C23	1.384553
C22	H37	1.083724
C23	H38	1.081586
C25	H41	1.088937
C25	H43	1.087420
C25	H42	1.087088
C28	H46	1.090173
C28	H45	1.089976
C28	H44	1.086124
C29	C31	1.389807
C30	C31	1.385942
C31	H47	1.078987
C32	H49	1.090379
C32	H50	1.090367
C32	H48	1.086751
C33	H51	1.090898
C33	H52	1.089718
C33	H53	1.086623

Total SCF energy

	Value	Units
Total Energy	-2407.83939478	Eh
Nuclear Repulsion	4070.28524786	Eh
Electronic Energy	-6478.12464263	Eh
One Electron Energy	-11403.20367255	Eh
Two Electron Energy	4925.07902991	Eh
Potential Energy	-4807.51351468	Eh
Kinetic Energy	2399.67411990	Eh
Virial Ratio	2.00340266
Dispersion correction	-0.032152443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.19329	5.84881	-2.34447
y	-3.00992	2.88079	-0.12913
z	-7.32806	5.62376	-1.70429
μ [Debye]			7.37465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.83939478	Eh
Final Single Point Energy	-2407.87154722
Nuclear Repulsion	4070.28524786	Eh
Dispersion correction	-0.032152443	Eh

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