ethametsulfuron_CONF522_water

Title:	ethametsulfuron_CONF522_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428369
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_CONF522_water
S	1.702581	0.312079	-0.744287
O	2.174117	1.657295	-0.474610
O	1.558991	-0.147259	-2.112294
O	4.536869	0.561189	-1.596282
O	5.535705	1.305537	0.264791
O	-5.993182	0.570552	0.825107
O	0.691695	0.846998	1.991553
N	0.184303	0.122196	-0.102461
N	-1.483368	0.570599	1.450533
N	-2.363412	-0.051791	-0.601688
N	-3.745118	0.573067	1.198045
N	-4.710703	-0.023655	-0.875796
N	-3.321693	-0.624180	-2.592022
C	2.701802	-0.821664	0.192714
C	4.061102	-0.560431	0.373741
C	2.107391	-1.931097	0.770726
C	4.802439	-1.405504	1.187344
C	2.870895	-2.785351	1.553010
C	4.211699	-2.516313	1.771308
C	4.783656	0.553880	-0.302185
C	-0.137618	0.540715	1.162949
C	-2.567295	0.350450	0.636166
C	-3.474002	-0.226703	-1.336251
C	-4.771318	0.368524	0.381143
C	-6.200111	1.011885	2.177345
C	5.080919	1.633191	-2.371546
C	-7.680767	1.223694	2.360676
C	-2.038489	-0.862871	-3.209491
H	1.054240	-2.134882	0.636233
H	-0.600802	-0.107717	-0.737949
H	5.854087	-1.208766	1.346099
H	2.406406	-3.652203	2.001302
H	4.803967	-3.171859	2.394206
H	-5.824718	0.258012	2.870877
H	-5.651424	1.937876	2.352533
H	-4.156669	-0.746260	-3.140337
H	6.169391	1.604195	-2.372640
H	4.714934	1.483200	-3.382204
H	4.740107	2.599548	-2.002180
H	-7.865437	1.553979	3.382468
H	-8.064442	1.991511	1.688804
H	-8.244648	0.304707	2.201149
H	-2.213045	-1.182635	-4.232009
H	-1.482490	-1.650218	-2.701062
H	-1.426666	0.038761	-3.239798
H	-1.701900	0.866647	2.393158

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	1.778141
S1	N8	1.659266
S1	O2	1.450751
S1	O3	1.450191
O4	C26	1.430459
O4	C20	1.317439
O5	C20	1.205001
O6	C25	1.437408
O6	C24	1.315626
O7	C21	1.211674
N8	C21	1.371151
N8	H30	1.035903
N9	C21	1.376459
N9	C22	1.373520
N9	H46	1.011900
N10	C23	1.342977
N10	C22	1.317440
N11	C24	1.327499
N11	C22	1.323833
N12	C23	1.335169
N12	C24	1.318095
N13	C28	1.443902
N13	C23	1.325951
N13	H36	1.006349
C14	C15	1.395962
C14	C16	1.385014
C15	C20	1.490184
C15	C17	1.387688
C16	C18	1.387320
C16	H29	1.081085
C17	C19	1.387042
C17	H31	1.081606
C18	C19	1.384843
C18	H32	1.080809
C19	H33	1.080983
C25	C27	1.506923
C25	H34	1.090977
C25	H35	1.090508
C26	H39	1.089234
C26	H37	1.088859
C26	H38	1.085298
C27	H41	1.090028
C27	H42	1.089930
C27	H40	1.089610
C28	H45	1.090040
C28	H44	1.089748
C28	H43	1.085478

Solvation input


CPCM Dielectric	-0.06332395Eh
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	-1760.73164681	Eh
Nuclear Repulsion	2920.13245676	Eh
Electronic Energy	-4680.86410357	Eh
One Electron Energy	-8218.16872008	Eh
Two Electron Energy	3537.30461651	Eh
Potential Energy	-3515.10792241	Eh
Kinetic Energy	1754.37627560	Eh
Virial Ratio	2.00362258
Dispersion correction	-0.023260709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.49052	14.15485	-2.33567
y	-2.24367	-0.39822	-2.64188
z	-0.54653	0.19437	-0.35216
μ [Debye]			9.00776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.73164681	Eh
Final Single Point Energy	-1760.75490752
CPCM Dielectric	-0.06332395	Eh
Nuclear Repulsion	2920.13245676	Eh
Dispersion correction	-0.023260709	Eh

Report data

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