cinosulfuron_CONF233_gas

Title:	cinosulfuron_CONF233_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426880
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_CONF233_gas
S	-2.287065	-1.581467	-0.060570
O	-1.478932	1.029902	1.016120
O	-1.978305	-1.848128	1.327230
O	-2.980777	-2.557343	-0.862883
O	1.145570	2.845176	2.692848
O	-1.452993	-0.607343	-2.801413
O	3.020375	-1.535899	1.552465
O	5.162858	0.244039	-1.972934
N	-0.782772	-1.265688	-0.725589
N	0.743730	-0.480604	-2.296049
N	2.981609	-0.120829	-2.149414
N	1.821876	-1.019369	-0.307060
N	4.137196	-0.653080	-0.157256
C	-3.146495	-0.043387	-0.219568
C	-2.658168	1.118810	0.390118
C	-4.335010	-0.028744	-0.929295
C	-3.403398	2.288782	0.287300
C	-0.906176	2.183361	1.593623
C	-5.072115	1.139937	-1.024082
C	-4.601813	2.288160	-0.411271
C	0.455822	1.766594	2.133977
C	-0.586865	-0.788216	-1.988435
C	1.884885	-0.546018	-1.552517
C	0.779011	3.154216	4.010146
C	2.979903	-1.059765	0.332306
C	4.070710	-0.192340	-1.394944
C	1.826944	-2.059901	2.123734
C	6.377196	0.212162	-1.234671
H	-4.676083	-0.933629	-1.411248
H	-3.061221	3.206516	0.744593
H	0.020436	-1.317757	-0.095656
H	-1.548989	2.570980	2.392826
H	-0.778360	2.976310	0.848106
H	-6.000157	1.151359	-1.577500
H	-5.167762	3.207881	-0.478307
H	0.327713	0.945327	2.853919
H	1.061980	1.386430	1.308220
H	0.871625	-0.120080	-3.230751
H	-0.251547	3.517669	4.100771
H	0.890733	2.292625	4.679849
H	1.442953	3.944118	4.357882
H	2.110068	-2.423827	3.106962
H	1.425721	-2.885264	1.535156
H	1.053954	-1.298555	2.231076
H	7.132351	0.619732	-1.900778
H	6.647804	-0.804131	-0.949529
H	6.315247	0.820806	-0.332859

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	1.769065
S1	N9	1.674773
S1	O3	1.446523
S1	O4	1.441276
O2	C18	1.411392
O2	C15	1.338051
O5	C24	1.401836
O5	C21	1.396935
O6	C22	1.201593
O7	C27	1.423097
O7	C25	1.310393
O8	C28	1.421501
O8	C26	1.310453
N9	C22	1.364236
N9	H31	1.022091
N10	C22	1.399905
N10	C23	1.363581
N10	H38	1.009952
N11	C26	1.326831
N11	C23	1.319043
N12	C23	1.333864
N12	C25	1.323423
N13	C26	1.322336
N13	C25	1.320754
C14	C15	1.400315
C14	C16	1.384375
C15	C17	1.390961
C16	C19	1.384963
C16	H29	1.080475
C17	C20	1.387155
C17	H30	1.080943
C18	C21	1.523390
C18	H32	1.096441
C18	H33	1.095856
C19	C20	1.383885
C19	H34	1.080585
C20	H35	1.081979
C21	H36	1.099640
C21	H37	1.092624
C24	H40	1.096961
C24	H39	1.096522
C24	H41	1.088891
C27	H44	1.090268
C27	H43	1.090242
C27	H42	1.085974
C28	H47	1.089748
C28	H46	1.089672
C28	H45	1.086311

Total SCF energy

	Value	Units
Total Energy	-1781.71811405	Eh
Nuclear Repulsion	3056.71684664	Eh
Electronic Energy	-4838.43496069	Eh
One Electron Energy	-8519.15195765	Eh
Two Electron Energy	3680.71699696	Eh
Potential Energy	-3557.07311474	Eh
Kinetic Energy	1775.35500069	Eh
Virial Ratio	2.00358414
Dispersion correction	-0.025667789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.20312	-6.15855	1.04457
y	16.18864	-14.47762	1.71102
z	17.99337	-16.76967	1.22370
μ [Debye]			5.96979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71811405	Eh
Final Single Point Energy	-1781.74378184
Nuclear Repulsion	3056.71684664	Eh
Dispersion correction	-0.025667789	Eh

Report data

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