ethoxisulfuron_CONF1348_water

Title:	ethoxisulfuron_CONF1348_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427631
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ethoxisulfuron_CONF1348_water
S	2.677342	1.161961	0.552325
O	2.681644	0.056472	-0.627833
O	0.412426	-1.432585	-0.309454
O	3.821989	0.817446	1.342969
O	2.522964	2.469183	-0.031885
O	-2.271947	2.244819	-0.782229
O	-4.534013	-1.421104	0.939356
O	1.905596	-0.917177	2.617377
N	1.275007	0.893465	1.365215
N	-0.297576	-0.485597	2.365676
N	-1.289673	0.935832	0.818202
N	-2.421226	-0.947888	1.675943
C	1.671182	0.124789	-1.583514
C	0.543464	-0.676379	-1.420090
C	1.818155	0.949750	-2.686504
C	-0.454123	-0.628357	-2.387669
C	0.819745	0.980527	-3.647108
C	-0.317359	0.197785	-3.491301
C	0.530674	-2.850929	-0.468359
C	1.033992	-0.236132	2.131047
C	-1.379785	-0.145985	1.573422
C	1.972281	-3.295470	-0.539202
C	-2.325354	1.201634	0.027938
C	-3.457897	-0.653929	0.902876
C	-3.470314	0.425050	0.027275
C	-1.066415	3.000304	-0.860861
C	-4.534926	-2.576802	1.774110
H	2.711053	1.549490	-2.800695
H	-1.344417	-1.231669	-2.260931
H	0.927989	1.620985	-4.511128
H	-1.104283	0.230481	-4.232357
H	-0.022719	-3.175892	-1.354142
H	0.036121	-3.281657	0.401604
H	0.428260	1.350616	0.979737
H	-0.451763	-1.297958	2.948860
H	2.010973	-4.383763	-0.594325
H	2.478720	-2.905263	-1.422982
H	2.525487	-2.983384	0.346536
H	-4.313362	0.640124	-0.612563
H	-0.244246	2.400298	-1.252679
H	-1.269305	3.807915	-1.558403
H	-0.790279	3.428135	0.102594
H	-4.444002	-2.314625	2.827480
H	-5.495284	-3.056415	1.607258
H	-3.738112	-3.268849	1.503597

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	N9	1.642992
S1	O2	1.617064
S1	O5	1.440126
S1	O4	1.433187
O2	C13	1.392489
O3	C19	1.432108
O3	C14	1.350011
O6	C26	1.424868
O6	C23	1.321914
O7	C27	1.425641
O7	C24	1.322087
O8	C20	1.208318
N9	C20	1.385849
N9	H34	1.036610
N10	C21	1.383539
N10	C20	1.374903
N10	H35	1.011834
N11	C23	1.329588
N11	C21	1.322424
N12	C24	1.326172
N12	C21	1.318392
C13	C14	1.392956
C13	C15	1.385189
C14	C16	1.390574
C15	C17	1.385832
C15	H28	1.081663
C16	C18	1.385359
C16	H29	1.082899
C17	C18	1.389232
C17	H30	1.080941
C18	H31	1.081426
C19	C22	1.510254
C19	H32	1.093826
C19	H33	1.089470
C22	H37	1.090784
C22	H36	1.090375
C22	H38	1.089939
C23	C25	1.383480
C24	C25	1.389614
C25	H39	1.079990
C26	H40	1.090638
C26	H42	1.089741
C26	H41	1.086262
C27	H45	1.089504
C27	H43	1.089308
C27	H44	1.086350

Solvation input


CPCM Dielectric	-0.04380821Eh
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	-1726.38556677	Eh
Nuclear Repulsion	3067.70219794	Eh
Electronic Energy	-4794.08776470	Eh
One Electron Energy	-8467.46199493	Eh
Two Electron Energy	3673.37423022	Eh
Potential Energy	-3446.50248972	Eh
Kinetic Energy	1720.11692295	Eh
Virial Ratio	2.00364431
Dispersion correction	-0.031837135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.56719	7.54715	-4.02004
y	-12.44848	11.19374	-1.25474
z	-9.94923	7.94137	-2.00786
μ [Debye]			11.85869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.38556677	Eh
Final Single Point Energy	-1726.4174039
CPCM Dielectric	-0.04380821	Eh
Nuclear Repulsion	3067.70219794	Eh
Dispersion correction	-0.031837135	Eh

Report data

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