ethametsulfuron_CONF491_water

Title:	ethametsulfuron_CONF491_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428377
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_CONF491_water
S	1.932866	0.717101	1.384534
O	2.302187	0.849975	2.778279
O	1.955630	1.887679	0.523469
O	1.005871	-0.098705	-1.585620
O	2.796461	0.750640	-2.621072
O	-2.858684	2.425394	-0.670488
O	0.697039	-1.836476	2.268761
N	0.367436	0.181657	1.283424
N	-1.305262	-1.423364	1.305963
N	-3.357680	-1.383126	0.328556
N	-2.015428	0.550172	0.309652
N	-4.137062	0.611587	-0.701473
N	-5.408699	-1.270665	-0.703275
C	2.957677	-0.536359	0.662150
C	3.102387	-0.642490	-0.722642
C	3.734457	-1.298223	1.521185
C	4.054698	-1.518717	-1.225279
C	4.659311	-2.189875	1.000456
C	4.822202	-2.295825	-0.370085
C	2.298287	0.107054	-1.732704
C	-0.023908	-1.068754	1.667217
C	-2.261884	-0.720007	0.614987
C	-4.277149	-0.677912	-0.347854
C	-3.001994	1.158504	-0.342696
C	-1.674314	3.136271	-0.269622
C	0.133243	0.505470	-2.546424
C	-1.856360	4.581175	-0.653942
C	-5.784705	-2.635032	-0.425253
H	3.638145	-1.200582	2.592103
H	-0.313210	0.744687	0.748976
H	4.188349	-1.609035	-2.294663
H	5.258725	-2.787260	1.672582
H	5.553039	-2.978299	-0.780769
H	-1.529532	3.039180	0.807437
H	-0.802507	2.713070	-0.773390
H	-6.074546	-0.696409	-1.195475
H	0.194458	1.592489	-2.511012
H	0.364287	0.164974	-3.554898
H	-0.868827	0.181759	-2.284912
H	-2.701865	5.031134	-0.134047
H	-0.959959	5.133295	-0.373498
H	-1.999212	4.700220	-1.727773
H	-6.602239	-2.676631	0.294423
H	-4.942981	-3.186537	-0.022190
H	-6.110368	-3.124331	-1.341410
H	-1.560160	-2.369558	1.558325

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	1.772918
S1	N8	1.657557
S1	O3	1.453342
S1	O2	1.447957
O4	C26	1.431660
O4	C20	1.316932
O5	C20	1.204814
O6	C25	1.438323
O6	C24	1.316433
O7	C21	1.212855
N8	C21	1.365275
N8	H30	1.032432
N9	C21	1.377723
N9	C22	1.373785
N9	H46	1.011901
N10	C23	1.341745
N10	C22	1.312455
N11	C24	1.330014
N11	C22	1.329408
N12	C23	1.344425
N12	C24	1.310045
N13	C28	1.442281
N13	C23	1.325928
N13	H36	1.007662
C14	C15	1.396372
C14	C16	1.386277
C15	C20	1.492856
C15	C17	1.388277
C16	C18	1.386202
C16	H29	1.079664
C17	C19	1.387197
C17	H31	1.081481
C18	C19	1.384248
C18	H32	1.080703
C19	H33	1.080997
C25	C27	1.506184
C25	H35	1.092213
C25	H34	1.091075
C26	H37	1.089317
C26	H38	1.089192
C26	H39	1.085045
C27	H42	1.089813
C27	H40	1.089786
C27	H41	1.089505
C28	H43	1.089966
C28	H45	1.088491
C28	H44	1.084028

Solvation input


CPCM Dielectric	-0.05649247Eh
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	-1760.72900824	Eh
Nuclear Repulsion	3050.58695121	Eh
Electronic Energy	-4811.31595945	Eh
One Electron Energy	-8478.35058103	Eh
Two Electron Energy	3667.03462158	Eh
Potential Energy	-3515.11645212	Eh
Kinetic Energy	1754.38744388	Eh
Virial Ratio	2.00361469
Dispersion correction	-0.026804030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.44262	11.69804	-2.74458
y	2.45292	-4.91650	-2.46358
z	-10.15135	8.61243	-1.53893
μ [Debye]			10.15773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.72900824	Eh
Final Single Point Energy	-1760.75581227
CPCM Dielectric	-0.05649247	Eh
Nuclear Repulsion	3050.58695121	Eh
Dispersion correction	-0.026804030	Eh

Report data

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