cinosulfuron_CONF162_water

Title:	cinosulfuron_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426730
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_CONF162_water
S	-2.169755	-1.177251	0.853920
O	-1.799317	1.733878	1.056058
O	-1.812742	-0.920490	2.235724
O	-2.741049	-2.466306	0.512552
O	0.928741	3.178799	1.434255
O	-1.642678	-1.183275	-2.043217
O	5.122155	-0.795770	-2.290525
O	3.255807	-1.149170	1.778929
N	-0.732890	-0.981708	0.023725
N	0.597259	-0.984309	-1.890690
N	1.926681	-1.071551	0.009442
N	2.852025	-0.874554	-2.147105
N	4.262811	-0.969131	-0.257266
C	-3.232170	0.076428	0.228486
C	-2.939683	1.433531	0.434177
C	-4.391919	-0.319459	-0.425548
C	-3.850727	2.379742	-0.034138
C	-1.540182	3.098343	1.384687
C	-5.288836	0.630247	-0.877712
C	-5.008892	1.974042	-0.677265
C	-0.262293	3.207295	2.184615
C	-0.665257	-1.070074	-1.335299
C	1.830823	-0.973929	-1.303355
C	1.285492	1.910756	0.931257
C	4.035146	-0.881960	-1.564993
C	3.175447	-1.057456	0.475170
C	5.007261	-0.689930	-3.711169
C	4.545675	-1.180460	2.394143
H	-4.598257	-1.368158	-0.581710
H	-3.668644	3.436583	0.096514
H	0.138914	-0.940845	0.563272
H	-2.359656	3.488773	1.995665
H	-1.471631	3.706432	0.477584
H	-6.192866	0.322821	-1.383267
H	-5.700739	2.727656	-1.028623
H	-0.285969	4.181264	2.676944
H	-0.254922	2.446124	2.976061
H	0.600117	-0.965103	-2.902468
H	0.679463	1.616379	0.069960
H	2.325787	1.968937	0.608493
H	1.205708	1.135367	1.700452
H	4.507191	-1.558666	-4.135888
H	6.026907	-0.644370	-4.081448
H	4.477266	0.216067	-4.000559
H	5.125979	-2.036683	2.054480
H	4.356631	-1.272517	3.459271
H	5.099898	-0.263075	2.203260

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	1.758296
S1	N9	1.670940
S1	O4	1.450714
S1	O3	1.450092
O2	C18	1.427205
O2	C15	1.333184
O5	C24	1.410039
O5	C21	1.407982
O6	C22	1.212153
O7	C27	1.429207
O7	C25	1.309738
O8	C28	1.429415
O8	C26	1.309449
N9	C22	1.363572
N9	H31	1.026072
N10	C22	1.381941
N10	C23	1.366291
N10	H38	1.011964
N11	C26	1.332861
N11	C23	1.319907
N12	C23	1.328399
N12	C25	1.318592
N13	C25	1.330256
N13	C26	1.314011
C14	C15	1.403419
C14	C16	1.389066
C15	C17	1.394502
C16	C19	1.382336
C16	H29	1.080153
C17	C20	1.385479
C17	H30	1.080341
C18	C21	1.511541
C18	H33	1.094215
C18	H32	1.094197
C19	C20	1.387203
C19	H34	1.080448
C20	H35	1.081683
C21	H37	1.098099
C21	H36	1.091588
C24	H41	1.095105
C24	H39	1.093509
C24	H40	1.090768
C27	H44	1.088794
C27	H42	1.088650
C27	H43	1.085753
C28	H45	1.088688
C28	H47	1.088666
C28	H46	1.085684

Solvation input


CPCM Dielectric	-0.05760865Eh
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	-1781.75164623	Eh
Nuclear Repulsion	3056.23159082	Eh
Electronic Energy	-4837.98323704	Eh
One Electron Energy	-8519.93848615	Eh
Two Electron Energy	3681.95524911	Eh
Potential Energy	-3557.03156482	Eh
Kinetic Energy	1775.27991859	Eh
Virial Ratio	2.00364547
Dispersion correction	-0.026143986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.58571	-7.80227	1.78344
y	15.73786	-13.21351	2.52436
z	1.20603	-2.50887	-1.30283
μ [Debye]			8.52561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75164623	Eh
Final Single Point Energy	-1781.77779021
CPCM Dielectric	-0.05760865	Eh
Nuclear Repulsion	3056.23159082	Eh
Dispersion correction	-0.026143986	Eh

Report data

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