ethametsulfuron_CONF524_water

Title:	ethametsulfuron_CONF524_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428368
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_CONF524_water
S	1.688899	0.257216	-0.723586
O	2.130060	1.614851	-0.461648
O	1.551319	-0.210979	-2.089302
O	4.506569	0.567284	-1.606316
O	5.502148	1.347761	0.241598
O	-5.996099	0.616531	0.812278
O	0.679249	0.767086	2.018042
N	0.178078	0.034926	-0.074936
N	-1.493998	0.486374	1.473186
N	-2.373233	-0.097899	-0.590882
N	-3.751952	0.551100	1.202972
N	-4.716699	0.002258	-0.884140
N	-3.331637	-0.614967	-2.596964
C	2.719867	-0.845627	0.213395
C	4.075330	-0.553036	0.375000
C	2.156932	-1.961837	0.809725
C	4.845740	-1.375864	1.183964
C	2.948904	-2.792342	1.589245
C	4.286864	-2.493876	1.785353
C	4.762718	0.575388	-0.314415
C	-0.148008	0.458195	1.188449
C	-2.576257	0.301269	0.647915
C	-3.482223	-0.230652	-1.336899
C	-4.776854	0.382741	0.376265
C	-6.200008	1.059198	2.164595
C	5.017166	1.646988	-2.393180
C	-7.674429	1.318828	2.336493
C	-2.051305	-0.871830	-3.213477
H	1.106899	-2.189819	0.690540
H	-0.604028	-0.193176	-0.713956
H	5.894830	-1.155164	1.327229
H	2.508678	-3.664274	2.051918
H	4.901696	-3.131453	2.405019
H	-5.855712	0.290609	2.858149
H	-5.622670	1.965924	2.348462
H	-4.165720	-0.701834	-3.153540
H	4.650146	1.478731	-3.400573
H	4.651835	2.606690	-2.029779
H	6.106114	1.648411	-2.400339
H	-7.856789	1.650959	3.358106
H	-8.026724	2.101565	1.664636
H	-8.267029	0.419599	2.168364
H	-1.418342	0.015501	-3.223865
H	-2.229153	-1.167548	-4.242638
H	-1.515948	-1.681404	-2.718084
H	-1.713125	0.782040	2.415804

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	1.776821
S1	N8	1.659138
S1	O2	1.451347
S1	O3	1.450281
O4	C26	1.430253
O4	C20	1.317075
O5	C20	1.205183
O6	C25	1.437461
O6	C24	1.315798
O7	C21	1.211607
N8	C21	1.371725
N8	H30	1.035407
N9	C21	1.376066
N9	C22	1.373543
N9	H46	1.011911
N10	C23	1.343139
N10	C22	1.317259
N11	C24	1.327484
N11	C22	1.323919
N12	C23	1.335353
N12	C24	1.317956
N13	C28	1.444063
N13	C23	1.325948
N13	H36	1.006488
C14	C15	1.396068
C14	C16	1.385074
C15	C20	1.490348
C15	C17	1.387444
C16	C18	1.387303
C16	H29	1.081087
C17	C19	1.387070
C17	H31	1.081584
C18	C19	1.384802
C18	H32	1.080801
C19	H33	1.080976
C25	C27	1.506942
C25	H34	1.091002
C25	H35	1.090540
C26	H38	1.089291
C26	H39	1.088972
C26	H37	1.085290
C27	H41	1.090037
C27	H42	1.089979
C27	H40	1.089614
C28	H43	1.090003
C28	H45	1.089693
C28	H44	1.085473

Solvation input


CPCM Dielectric	-0.06310908Eh
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	-1760.73153576	Eh
Nuclear Repulsion	2919.58163747	Eh
Electronic Energy	-4680.31317323	Eh
One Electron Energy	-8217.08143434	Eh
Two Electron Energy	3536.76826111	Eh
Potential Energy	-3515.10771611	Eh
Kinetic Energy	1754.37618035	Eh
Virial Ratio	2.00362257
Dispersion correction	-0.023235668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.40490	14.13064	-2.27426
y	-1.75370	-0.85123	-2.60493
z	-0.69528	0.33966	-0.35562
μ [Debye]			8.83595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.73153576	Eh
Final Single Point Energy	-1760.75477143
CPCM Dielectric	-0.06310908	Eh
Nuclear Repulsion	2919.58163747	Eh
Dispersion correction	-0.023235668	Eh

Report data

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