ethametsulfuron_CONF420_water

Title:	ethametsulfuron_CONF420_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428408
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
ethametsulfuron_CONF420_water
S	1.535463	-1.996070	-0.120483
O	1.826731	-2.951048	-1.166970
O	1.093525	-2.468981	1.179000
O	2.361661	-0.684185	3.447678
O	0.975346	0.463222	2.115830
O	-4.679992	2.698879	-1.535010
O	1.290159	-0.372600	-2.575705
N	0.316609	-0.983763	-0.615704
N	-0.707446	0.531513	-2.045441
N	-1.965673	0.192634	-0.126652
N	-2.683228	1.636136	-1.841749
N	-4.020037	1.344737	0.083333
N	-3.274133	-0.056311	1.728920
C	2.950895	-0.956871	0.109346
C	3.091464	-0.218910	1.284463
C	3.941349	-0.960124	-0.860307
C	4.248881	0.521631	1.472849
C	5.083392	-0.198413	-0.665799
C	5.235747	0.538576	0.496901
C	2.011024	-0.119762	2.312577
C	0.368206	-0.289912	-1.792112
C	-1.827691	0.787160	-1.294312
C	-3.087189	0.505677	0.542209
C	-3.758118	1.865691	-1.098322
C	-4.554292	3.305303	-2.831374
C	1.411205	-0.648332	4.518585
C	-5.000474	2.379938	-3.938384
C	-2.341174	-0.971575	2.342722
H	3.836425	-1.552336	-1.757323
H	-0.470043	-0.782671	0.024642
H	4.378304	1.099757	2.377908
H	5.854311	-0.190793	-1.423238
H	6.128444	1.128048	0.653199
H	-5.202268	4.178435	-2.780195
H	-3.534422	3.654353	-2.988496
H	-4.120125	0.180515	2.219862
H	0.500034	-1.182812	4.249955
H	1.888368	-1.149909	5.354312
H	1.166684	0.374952	4.799569
H	-4.352755	1.509722	-4.033976
H	-6.023865	2.038465	-3.782648
H	-4.971373	2.921218	-4.884331
H	-2.230682	-1.890581	1.766911
H	-2.724736	-1.234149	3.323664
H	-1.360842	-0.516690	2.472776
H	-0.654199	1.028711	-2.924885

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	1.770933
S1	N8	1.660004
S1	O3	1.451761
S1	O2	1.446359
O4	C26	1.432304
O4	C20	1.315285
O5	C20	1.204661
O6	C25	1.436701
O6	C24	1.317099
O7	C21	1.212787
N8	C21	1.366758
N8	H30	1.034071
N9	C21	1.376932
N9	C22	1.372771
N9	H46	1.011663
N10	C23	1.342821
N10	C22	1.317547
N11	C24	1.326939
N11	C22	1.323779
N12	C23	1.335962
N12	C24	1.317689
N13	C28	1.443909
N13	C23	1.326296
N13	H36	1.006386
C14	C15	1.394721
C14	C16	1.386087
C15	C20	1.494724
C15	C17	1.386905
C16	C18	1.386470
C16	H29	1.079982
C17	C19	1.388044
C17	H31	1.081717
C18	C19	1.385004
C18	H32	1.080781
C19	H33	1.081117
C25	C27	1.510248
C25	H35	1.089338
C25	H34	1.088509
C26	H37	1.089983
C26	H39	1.088969
C26	H38	1.085221
C27	H42	1.090251
C27	H41	1.090040
C27	H40	1.089015
C28	H43	1.090110
C28	H45	1.088524
C28	H44	1.085501

Solvation input


CPCM Dielectric	-0.05420762Eh
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	-1760.73135004	Eh
Nuclear Repulsion	2998.71357242	Eh
Electronic Energy	-4759.44492247	Eh
One Electron Energy	-8375.85725179	Eh
Two Electron Energy	3616.41232932	Eh
Potential Energy	-3515.11589755	Eh
Kinetic Energy	1754.38454750	Eh
Virial Ratio	2.00361768
Dispersion correction	-0.025371861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.38129	11.40791	0.02663
y	9.18665	-7.10385	2.08280
z	2.92635	-1.25604	1.67031
μ [Debye]			6.78650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.73135004	Eh
Final Single Point Energy	-1760.7567219
CPCM Dielectric	-0.05420762	Eh
Nuclear Repulsion	2998.71357242	Eh
Dispersion correction	-0.025371861	Eh

Report data

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