cinosulfuron_CONF260_gas

Title:	cinosulfuron_CONF260_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426869
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_CONF260_gas
S	-2.312190	-1.478258	-0.547821
O	-1.442713	1.361018	-0.311081
O	-2.998882	-2.691136	-0.178843
O	-2.004934	-1.193525	-1.932416
O	0.834500	2.262695	-1.868686
O	-1.451308	-1.491756	2.371494
O	2.855125	-0.724020	-2.146182
O	5.084254	-0.043657	1.698443
N	-0.810089	-1.434032	0.183859
N	0.731127	-1.144418	1.898572
N	2.939276	-0.598099	1.816050
N	1.744385	-0.950539	-0.180585
N	4.014780	-0.366129	-0.278302
C	-3.198565	-0.121974	0.164381
C	-2.696090	1.185667	0.132365
C	-4.456859	-0.387895	0.678217
C	-3.510407	2.216206	0.595063
C	-0.887410	2.657774	-0.250819
C	-5.254270	0.643808	1.143862
C	-4.776725	1.940380	1.088812
C	0.590964	2.616829	-0.541648
C	-0.601911	-1.376335	1.529476
C	1.840113	-0.891731	1.146722
C	2.134409	2.582291	-2.286810
C	2.858832	-0.683399	-0.839010
C	3.988235	-0.345059	1.043792
C	1.628764	-1.018791	-2.817086
C	6.259536	0.241419	0.952720
H	-4.808389	-1.408942	0.714374
H	-3.175577	3.243024	0.573983
H	-0.017768	-1.229019	-0.431549
H	-1.008948	3.079442	0.753887
H	-1.389115	3.324632	-0.961038
H	-6.235988	0.432567	1.542835
H	-5.389631	2.759714	1.440552
H	0.972286	3.626634	-0.324414
H	1.094811	1.936138	0.160496
H	0.876550	-1.098297	2.896771
H	2.908294	2.111382	-1.669271
H	2.253395	2.227113	-3.308791
H	2.309066	3.665911	-2.274457
H	1.263614	-2.014378	-2.564501
H	1.864456	-0.982870	-3.876645
H	0.859626	-0.281363	-2.589178
H	6.562704	-0.606334	0.338871
H	7.027894	0.453080	1.690989
H	6.124917	1.107354	0.304576

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	1.769858
S1	N9	1.671412
S1	O4	1.446576
S1	O3	1.441792
O2	C18	1.411938
O2	C15	1.341024
O5	C24	1.402402
O5	C21	1.394902
O6	C22	1.201579
O7	C27	1.428623
O7	C25	1.307808
O8	C28	1.420795
O8	C26	1.311743
N9	C22	1.362847
N9	H31	1.023977
N10	C22	1.402501
N10	C23	1.363444
N10	H38	1.009790
N11	C26	1.326924
N11	C23	1.319992
N12	C23	1.332053
N12	C25	1.321696
N13	C25	1.323355
N13	C26	1.322528
C14	C15	1.401225
C14	C16	1.384935
C15	C17	1.392556
C16	C19	1.384594
C16	H29	1.080471
C17	C20	1.386878
C17	H30	1.080236
C18	C21	1.507265
C18	H32	1.096362
C18	H33	1.095819
C19	C20	1.382815
C19	H34	1.080543
C20	H35	1.081981
C21	H36	1.101046
C21	H37	1.100095
C24	H41	1.097675
C24	H39	1.096361
C24	H40	1.088464
C27	H42	1.090104
C27	H44	1.089640
C27	H43	1.086051
C28	H47	1.089980
C28	H45	1.089682
C28	H46	1.086377

Total SCF energy

	Value	Units
Total Energy	-1781.71963470	Eh
Nuclear Repulsion	3125.60178167	Eh
Electronic Energy	-4907.32141637	Eh
One Electron Energy	-8657.15361592	Eh
Two Electron Energy	3749.83219954	Eh
Potential Energy	-3557.07591661	Eh
Kinetic Energy	1775.35628191	Eh
Virial Ratio	2.00358427
Dispersion correction	-0.028279295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.48214	-9.91200	1.57014
y	19.88972	-17.47202	2.41770
z	-7.37404	7.37181	-0.00222
μ [Debye]			7.32753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.7196347	Eh
Final Single Point Energy	-1781.747914
Nuclear Repulsion	3125.60178167	Eh
Dispersion correction	-0.028279295	Eh

Report data

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