ethametsulfuron_CONF418_water

Title:	ethametsulfuron_CONF418_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428409
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_CONF418_water
S	1.849814	-0.211343	-1.497070
O	1.902925	1.239569	-1.516565
O	2.158328	-0.953797	-2.701525
O	2.908171	2.193301	1.532372
O	1.010635	1.005752	1.466360
O	-3.142699	2.295489	-0.915408
O	0.617263	-2.774001	-0.746837
N	0.291503	-0.549150	-1.030700
N	-1.408499	-1.920188	-0.239396
N	-3.539709	-1.439628	0.361837
N	-2.180592	0.250222	-0.561590
N	-4.404155	0.744551	0.029882
N	-5.678736	-0.876846	0.985161
C	2.902852	-0.801657	-0.198945
C	3.070291	-0.061130	0.971748
C	3.656562	-1.939352	-0.440088
C	4.016302	-0.480328	1.896422
C	4.579680	-2.358825	0.505576
C	4.761802	-1.628406	1.667741
C	2.203551	1.100689	1.328001
C	-0.113657	-1.806902	-0.688156
C	-2.414050	-0.988578	-0.143356
C	-4.515735	-0.525670	0.450669
C	-3.232398	1.060541	-0.467315
C	-1.928089	2.777238	-1.513610
C	2.197841	3.365998	1.949422
C	-0.955716	3.290663	-0.479802
C	-6.030525	-2.187145	1.474302
H	3.539325	-2.498520	-1.356348
H	-0.373522	0.226267	-0.910428
H	4.163159	0.079806	2.809944
H	5.160783	-3.251579	0.322745
H	5.487490	-1.947507	2.402848
H	-1.483010	2.006110	-2.142775
H	-2.252305	3.585228	-2.166601
H	-6.391273	-0.164977	1.006860
H	1.675624	3.199441	2.890153
H	2.951103	4.135465	2.084282
H	1.487816	3.684629	1.187366
H	-0.627627	2.510742	0.204012
H	-0.074618	3.682849	-0.987829
H	-1.392728	4.100674	0.103972
H	-5.147003	-2.807915	1.566849
H	-6.732789	-2.683409	0.804503
H	-6.495166	-2.103094	2.454379
H	-1.661488	-2.854880	0.054074

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	1.772706
S1	N8	1.661309
S1	O2	1.452015
S1	O3	1.448147
O4	C26	1.433080
O4	C20	1.316077
O5	C20	1.204660
O6	C25	1.437082
O6	C24	1.316788
O7	C21	1.213659
N8	C21	1.365075
N8	H30	1.028589
N9	C21	1.375076
N9	C22	1.374137
N9	H46	1.011819
N10	C23	1.340088
N10	C22	1.313687
N11	C24	1.331090
N11	C22	1.328175
N12	C23	1.342748
N12	C24	1.311514
N13	C28	1.442185
N13	C23	1.327244
N13	H36	1.007441
C14	C15	1.395327
C14	C16	1.385849
C15	C20	1.492641
C15	C17	1.387691
C16	C18	1.386501
C16	H29	1.079790
C17	C19	1.387857
C17	H31	1.081591
C18	C19	1.384669
C18	H32	1.080795
C19	H33	1.081125
C25	C27	1.509263
C25	H34	1.090221
C25	H35	1.088284
C26	H39	1.089216
C26	H37	1.088773
C26	H38	1.085205
C27	H41	1.090062
C27	H42	1.089903
C27	H40	1.087897
C28	H44	1.089992
C28	H45	1.087891
C28	H43	1.083758

Solvation input


CPCM Dielectric	-0.05272160Eh
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	-1760.72840759	Eh
Nuclear Repulsion	3030.65568838	Eh
Electronic Energy	-4791.38409596	Eh
One Electron Energy	-8440.11711392	Eh
Two Electron Energy	3648.73301796	Eh
Potential Energy	-3515.10674591	Eh
Kinetic Energy	1754.37833832	Eh
Virial Ratio	2.00361956
Dispersion correction	-0.026289663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.71979	6.89608	-0.82371
y	9.08284	-8.90214	0.18071
z	10.27679	-7.38196	2.89483
μ [Debye]			7.66393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.72840759	Eh
Final Single Point Energy	-1760.75469725
CPCM Dielectric	-0.0527216	Eh
Nuclear Repulsion	3030.65568838	Eh
Dispersion correction	-0.026289663	Eh

Report data

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