cinosulfuron_CONF76_gas

Title:	cinosulfuron_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426834
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF76_gas
S	-2.232079	-1.605716	-0.267942
O	-1.619463	0.664136	1.481042
O	-1.968776	-2.205326	1.021772
O	-2.837754	-2.372727	-1.327873
O	0.758512	2.280582	0.658068
O	-1.331871	0.040217	-2.648754
O	2.920577	-1.681905	1.659956
O	5.276970	0.512288	-1.478246
N	-0.726228	-1.066158	-0.750147
N	0.848366	0.032959	-2.059123
N	3.087784	0.295607	-1.771529
N	1.832118	-0.871381	-0.158685
N	4.145364	-0.606592	0.141501
C	-3.171071	-0.118280	-0.078782
C	-2.766719	0.875341	0.820997
C	-4.332665	0.017585	-0.820003
C	-3.570426	2.003443	0.962720
C	-1.029398	1.704161	2.231625
C	-5.128319	1.140012	-0.665373
C	-4.741209	2.122366	0.228834
C	-0.350807	2.754958	1.365353
C	-0.493025	-0.315793	-1.865577
C	1.954042	-0.189334	-1.298111
C	1.926642	2.181351	1.423310
C	2.954234	-1.040827	0.515940
C	4.143587	0.045061	-1.010184
C	1.669610	-2.180879	2.122024
C	6.461320	0.287110	-0.726642
H	-4.605199	-0.755494	-1.523907
H	-3.303584	2.799379	1.643370
H	0.050538	-1.218970	-0.102603
H	-0.304842	1.208293	2.879532
H	-1.755990	2.183337	2.896593
H	-6.034527	1.246690	-1.244142
H	-5.351327	3.006339	0.359629
H	-1.052043	3.143961	0.623092
H	-0.076767	3.598658	2.017661
H	1.011664	0.582752	-2.890097
H	2.754388	1.987413	0.743263
H	2.146073	3.113826	1.959000
H	1.897511	1.370489	2.161512
H	0.940126	-1.383120	2.268914
H	1.879531	-2.657466	3.075031
H	1.246326	-2.916207	1.437558
H	6.405584	0.745749	0.260559
H	7.261168	0.748010	-1.299432
H	6.664005	-0.776357	-0.602504

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	C14	1.769167
S1	N9	1.670698
S1	O3	1.446452
S1	O4	1.441736
O2	C18	1.411809
O2	C15	1.340322
O5	C24	1.399989
O5	C21	1.398525
O6	C22	1.201571
O7	C27	1.423868
O7	C25	1.311826
O8	C28	1.420668
O8	C26	1.312227
N9	C22	1.364410
N9	H31	1.022756
N10	C22	1.399435
N10	C23	1.360541
N10	H38	1.009681
N11	C26	1.325571
N11	C23	1.320857
N12	C23	1.333546
N12	C25	1.320218
N13	C26	1.323266
N13	C25	1.321951
C14	C15	1.400138
C14	C16	1.384619
C15	C17	1.392352
C16	C19	1.384492
C16	H29	1.080466
C17	C20	1.386890
C17	H30	1.080742
C18	C21	1.521541
C18	H33	1.095321
C18	H32	1.091169
C19	C20	1.383647
C19	H34	1.080540
C20	H35	1.082016
C21	H37	1.101106
C21	H36	1.092706
C24	H40	1.097553
C24	H41	1.096945
C24	H39	1.088687
C27	H42	1.090937
C27	H44	1.090124
C27	H43	1.086013
C28	H45	1.089964
C28	H47	1.089703
C28	H46	1.086404

Total SCF energy

	Value	Units
Total Energy	-1781.71695689	Eh
Nuclear Repulsion	3140.95108314	Eh
Electronic Energy	-4922.66804003	Eh
One Electron Energy	-8687.98525404	Eh
Two Electron Energy	3765.31721401	Eh
Potential Energy	-3557.07646290	Eh
Kinetic Energy	1775.35950600	Eh
Virial Ratio	2.00358094
Dispersion correction	-0.029025117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.93770	-7.73619	1.20151
y	14.98738	-13.02113	1.96624
z	15.02398	-13.21750	1.80648
μ [Debye]			7.44236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71695689	Eh
Final Single Point Energy	-1781.74598201
Nuclear Repulsion	3140.95108314	Eh
Dispersion correction	-0.029025117	Eh

Report data

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