cinosulfuron_CONF260_water

Title:	cinosulfuron_CONF260_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426724
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_water
S	-2.303861	-1.432459	-0.583644
O	-1.433555	1.363692	-0.280921
O	-2.969892	-2.675199	-0.245919
O	-2.029488	-1.139350	-1.979120
O	0.715903	2.252233	-1.937581
O	-1.495305	-1.491602	2.277349
O	2.912690	-0.753479	-2.124392
O	5.057267	-0.039491	1.763425
N	-0.795317	-1.413916	0.119512
N	0.688348	-1.075876	1.876802
N	2.904094	-0.547822	1.832226
N	1.750586	-0.929845	-0.180190
N	4.035950	-0.397721	-0.238556
C	-3.198682	-0.111653	0.158615
C	-2.675522	1.189927	0.180143
C	-4.467235	-0.386874	0.651478
C	-3.468846	2.208216	0.704748
C	-0.853016	2.661583	-0.178165
C	-5.245088	0.635473	1.163977
C	-4.738662	1.926083	1.183042
C	0.592327	2.605795	-0.582991
C	-0.605445	-1.344076	1.467906
C	1.819202	-0.842749	1.144295
C	1.994696	2.545877	-2.450691
C	2.884151	-0.694373	-0.817209
C	3.979732	-0.336334	1.079830
C	1.698362	-1.028957	-2.830586
C	6.276433	0.221539	1.064999
H	-4.851434	-1.396629	0.637898
H	-3.112024	3.227185	0.742571
H	0.006827	-1.192502	-0.484863
H	-0.898811	3.017576	0.854538
H	-1.398973	3.368816	-0.809246
H	-6.233678	0.423605	1.544550
H	-5.336373	2.735036	1.580823
H	1.002977	3.606261	-0.393410
H	1.147448	1.911764	0.063566
H	0.801401	-1.020137	2.881108
H	2.799126	2.096559	-1.859055
H	2.052590	2.153603	-3.465018
H	2.176586	3.626019	-2.486482
H	1.326772	-2.026831	-2.600611
H	1.956140	-0.978176	-3.883879
H	0.935191	-0.283342	-2.611941
H	6.607123	-0.649678	0.502302
H	7.007328	0.452141	1.834024
H	6.176110	1.073574	0.394984

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	1.759597
S1	N9	1.664475
S1	O4	1.452084
S1	O3	1.449848
O2	C18	1.425519
O2	C15	1.336135
O5	C24	1.408836
O5	C21	1.405415
O6	C22	1.211946
O7	C27	1.431499
O7	C25	1.308830
O8	C28	1.429091
O8	C26	1.310152
N9	C22	1.363486
N9	H31	1.028459
N10	C22	1.383122
N10	C23	1.367386
N10	H38	1.012185
N11	C26	1.329595
N11	C23	1.318037
N12	C23	1.329118
N12	C25	1.321442
N13	C25	1.322680
N13	C26	1.321011
C14	C15	1.402951
C14	C16	1.388484
C15	C17	1.393372
C16	C19	1.383078
C16	H29	1.080462
C17	C20	1.385928
C17	H30	1.080301
C18	C21	1.502003
C18	H33	1.093851
C18	H32	1.093299
C19	C20	1.386544
C19	H34	1.080293
C20	H35	1.081616
C21	H37	1.099033
C21	H36	1.097956
C24	H41	1.095934
C24	H39	1.095001
C24	H40	1.089078
C27	H42	1.089367
C27	H44	1.089118
C27	H43	1.085566
C28	H45	1.088578
C28	H47	1.088553
C28	H46	1.085718

Solvation input


CPCM Dielectric	-0.05958360Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1781.75432836	Eh
Nuclear Repulsion	3128.61774741	Eh
Electronic Energy	-4910.37207577	Eh
One Electron Energy	-8664.31367705	Eh
Two Electron Energy	3753.94160128	Eh
Potential Energy	-3557.04916490	Eh
Kinetic Energy	1775.29483654	Eh
Virial Ratio	2.00363855
Dispersion correction	-0.028321534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.59837	-9.17140	2.42698
y	19.54773	-15.88593	3.66180
z	-7.27873	7.69130	0.41257
μ [Debye]			11.21540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75432836	Eh
Final Single Point Energy	-1781.78264989
CPCM Dielectric	-0.0595836	Eh
Nuclear Repulsion	3128.61774741	Eh
Dispersion correction	-0.028321534	Eh

Report data

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