ethametsulfuron_CONF430_water

Title:	ethametsulfuron_CONF430_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428400
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_CONF430_water
S	1.823221	0.012367	1.636903
O	2.175675	-0.520034	2.935665
O	1.849070	1.447391	1.416483
O	2.835040	1.969746	-1.692382
O	0.924043	0.831846	-1.451830
O	-2.815271	2.341893	-0.222255
O	0.547157	-2.655425	1.578130
N	0.264535	-0.422492	1.269571
N	-1.438549	-1.925792	0.791082
N	-3.490322	-1.567151	-0.115620
N	-2.067322	0.258054	0.313994
N	-4.183570	0.644495	-0.635621
N	-5.542405	-1.127527	-1.054071
C	2.846883	-0.762835	0.415695
C	2.977570	-0.200639	-0.855234
C	3.594035	-1.867779	0.790859
C	3.878332	-0.767157	-1.745178
C	4.472644	-2.436296	-0.119396
C	4.615668	-1.885724	-1.381582
C	2.120346	0.921304	-1.341098
C	-0.152838	-1.723912	1.240930
C	-2.367948	-1.035024	0.310598
C	-4.381003	-0.683790	-0.589450
C	-3.021484	1.042502	-0.177247
C	-1.566280	2.876070	0.248701
C	2.127921	3.087773	-2.240829
C	-1.588638	4.364947	0.019178
C	-5.970419	-2.502990	-1.116125
H	3.507821	-2.285087	1.783130
H	-0.374797	0.289406	0.881811
H	3.996157	-0.347516	-2.735071
H	5.050314	-3.303221	0.168338
H	5.305896	-2.322131	-2.090069
H	-1.445838	2.648944	1.309696
H	-0.743391	2.416253	-0.299947
H	-6.179850	-0.426054	-1.395550
H	1.416775	3.495274	-1.521941
H	2.882004	3.836162	-2.462303
H	1.605754	2.815130	-3.156889
H	-2.403423	4.845836	0.560101
H	-0.653460	4.791208	0.381596
H	-1.678350	4.607988	-1.039501
H	-5.185616	-3.160340	-0.760257
H	-6.212178	-2.779545	-2.141532
H	-6.856596	-2.659458	-0.502003
H	-1.723326	-2.896457	0.773954

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	1.772053
S1	N8	1.659379
S1	O3	1.452084
S1	O2	1.447224
O4	C26	1.432060
O4	C20	1.316594
O5	C20	1.204743
O6	C25	1.437749
O6	C24	1.316422
O7	C21	1.213018
N8	C21	1.367009
N8	H30	1.032425
N9	C21	1.377015
N9	C22	1.374087
N9	H46	1.011722
N10	C23	1.340953
N10	C22	1.313219
N11	C24	1.329324
N11	C22	1.327569
N12	C23	1.343671
N12	C24	1.311091
N13	C28	1.441855
N13	C23	1.327264
N13	H36	1.007476
C14	C15	1.395852
C14	C16	1.385599
C15	C20	1.493202
C15	C17	1.387197
C16	C18	1.386986
C16	H29	1.079898
C17	C19	1.388185
C17	H31	1.081605
C18	C19	1.384449
C18	H32	1.080765
C19	H33	1.081120
C25	C27	1.506630
C25	H34	1.091697
C25	H35	1.090684
C26	H37	1.090223
C26	H39	1.089109
C26	H38	1.085255
C27	H42	1.089917
C27	H40	1.089829
C27	H41	1.089772
C28	H45	1.089467
C28	H44	1.089215
C28	H43	1.083820

Solvation input


CPCM Dielectric	-0.05380261Eh
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	-1760.73114625	Eh
Nuclear Repulsion	3026.07334705	Eh
Electronic Energy	-4786.80449330	Eh
One Electron Energy	-8430.80117567	Eh
Two Electron Energy	3643.99668237	Eh
Potential Energy	-3515.10680473	Eh
Kinetic Energy	1754.37565848	Eh
Virial Ratio	2.00362265
Dispersion correction	-0.025430297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.05162	8.18459	-0.86703
y	9.50758	-9.86998	-0.36240
z	-11.93313	8.79726	-3.13587
μ [Debye]			8.32094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.73114625	Eh
Final Single Point Energy	-1760.75657655
CPCM Dielectric	-0.05380261	Eh
Nuclear Repulsion	3026.07334705	Eh
Dispersion correction	-0.025430297	Eh

Report data

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