cinosulfuron_CONF70_gas

Title:	cinosulfuron_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426836
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_CONF70_gas
S	-2.221572	-1.607448	0.134962
O	-1.684955	0.842673	-1.375261
O	-2.781376	-2.493712	1.124889
O	-2.019515	-2.052475	-1.226149
O	0.765521	2.331468	-0.541773
O	-1.220761	-0.252856	2.648584
O	2.885630	-1.521090	-1.955676
O	5.338968	0.370789	1.302730
N	-0.693427	-1.124758	0.610027
N	0.933482	-0.180896	1.976781
N	3.160502	0.119058	1.642323
N	1.853415	-0.889732	-0.035642
N	4.156199	-0.588309	-0.382058
C	-3.158334	-0.107114	0.166392
C	-2.791129	0.983008	-0.631904
C	-4.277244	-0.053868	0.979937
C	-3.586684	2.124982	-0.595064
C	-1.131692	1.954944	-2.045601
C	-5.067315	1.082895	1.000636
C	-4.715555	2.162416	0.209850
C	-0.378228	2.894992	-1.116463
C	-0.413583	-0.512007	1.796681
C	2.012532	-0.321651	1.160147
C	1.875574	2.292663	-1.394006
C	2.954241	-0.990260	-0.757970
C	4.191339	-0.051672	0.827130
C	1.623175	-1.987924	-2.419777
C	6.500011	0.219778	0.498149
H	-4.520448	-0.902991	1.602202
H	-3.345998	2.995296	-1.188761
H	0.056919	-1.207611	-0.079416
H	-1.894520	2.512064	-2.600182
H	-0.462071	1.528862	-2.794355
H	-5.940689	1.125214	1.635478
H	-5.320483	3.059507	0.218053
H	-0.131199	3.802699	-1.688894
H	-1.021988	3.207257	-0.290503
H	1.126966	0.277101	2.855592
H	2.085310	3.273946	-1.839036
H	2.742021	2.006542	-0.800283
H	1.772833	1.569233	-2.212426
H	0.888686	-1.183786	-2.483124
H	1.221363	-2.776323	-1.782870
H	1.806622	-2.387507	-3.412855
H	6.695407	-0.826628	0.264942
H	7.317707	0.622094	1.089584
H	6.417051	0.772774	-0.437432

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	1.769043
S1	N9	1.671497
S1	O4	1.446202
S1	O3	1.441804
O2	C18	1.411596
O2	C15	1.340110
O5	C24	1.400009
O5	C21	1.398567
O6	C22	1.201846
O7	C27	1.423768
O7	C25	1.311864
O8	C28	1.420625
O8	C26	1.312144
N9	C22	1.364523
N9	H31	1.022358
N10	C22	1.398805
N10	C23	1.360534
N10	H38	1.009706
N11	C26	1.325260
N11	C23	1.320815
N12	C23	1.333396
N12	C25	1.320485
N13	C26	1.323386
N13	C25	1.321960
C14	C15	1.400172
C14	C16	1.384431
C15	C17	1.392253
C16	C19	1.384511
C16	H29	1.080450
C17	C20	1.386953
C17	H30	1.080672
C18	C21	1.521412
C18	H32	1.095376
C18	H33	1.091133
C19	C20	1.383634
C19	H34	1.080554
C20	H35	1.082025
C21	H36	1.101196
C21	H37	1.092770
C24	H39	1.097705
C24	H41	1.097141
C24	H40	1.088624
C27	H42	1.090928
C27	H43	1.090264
C27	H44	1.086059
C28	H47	1.089954
C28	H45	1.089739
C28	H46	1.086407

Total SCF energy

	Value	Units
Total Energy	-1781.71730380	Eh
Nuclear Repulsion	3137.59466561	Eh
Electronic Energy	-4919.31196942	Eh
One Electron Energy	-8681.30344534	Eh
Two Electron Energy	3761.99147593	Eh
Potential Energy	-3557.07601001	Eh
Kinetic Energy	1775.35870620	Eh
Virial Ratio	2.00358158
Dispersion correction	-0.028826993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.42310	-7.28295	1.14015
y	16.34614	-14.21349	2.13265
z	-13.73360	12.11910	-1.61450
μ [Debye]			7.39079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.7173038	Eh
Final Single Point Energy	-1781.7461308
Nuclear Repulsion	3137.59466561	Eh
Dispersion correction	-0.028826993	Eh

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