ethametsulfuron_CONF455_gas

Title:	ethametsulfuron_CONF455_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428479
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_CONF455_gas
S	1.825726	0.148591	1.517891
O	2.176347	-0.281750	2.846924
O	1.828970	1.551998	1.160495
O	2.958900	1.762883	-2.068503
O	1.010798	0.772060	-1.595914
O	-2.928006	2.283462	-0.376087
O	0.564994	-2.568323	1.624878
N	0.280069	-0.356091	1.155979
N	-1.455418	-1.879436	0.895413
N	-3.591155	-1.590545	0.179938
N	-2.129767	0.253431	0.270067
N	-4.338248	0.568923	-0.473620
N	-5.728599	-1.231420	-0.545155
C	2.867751	-0.727187	0.369869
C	3.045522	-0.270572	-0.935482
C	3.586111	-1.808809	0.852219
C	3.975560	-0.911278	-1.743276
C	4.488509	-2.455864	0.022661
C	4.686828	-2.003537	-1.270323
C	2.208695	0.810656	-1.538067
C	-0.130968	-1.655691	1.260189
C	-2.423985	-1.030184	0.431246
C	-4.517487	-0.739631	-0.271575
C	-3.131746	1.001097	-0.187784
C	-1.630589	2.831057	-0.115247
C	2.273052	2.839408	-2.697209
C	-1.693997	4.308535	-0.416856
C	-6.086672	-2.617590	-0.392966
H	3.442593	-2.140327	1.869932
H	-0.361458	0.319904	0.724552
H	4.137951	-0.562945	-2.754351
H	5.042012	-3.306678	0.395360
H	5.399900	-2.497808	-1.916290
H	-1.354291	2.662107	0.928474
H	-0.885013	2.336294	-0.740303
H	-6.400223	-0.571003	-0.894104
H	1.640709	3.371029	-1.985840
H	3.044621	3.508800	-3.066341
H	1.657775	2.495028	-3.528693
H	-0.719478	4.755358	-0.220890
H	-1.948120	4.493424	-1.460097
H	-2.426437	4.815622	0.210228
H	-7.141686	-2.728046	-0.630801
H	-5.926440	-2.962804	0.628199
H	-5.513594	-3.262472	-1.060419
H	-1.745326	-2.842201	0.981247

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	1.780662
S1	N8	1.665755
S1	O3	1.448204
S1	O2	1.440298
O4	C26	1.422872
O4	C20	1.323218
O5	C20	1.199914
O6	C25	1.432197
O6	C24	1.312032
O7	C21	1.204267
N8	C21	1.367030
N8	H30	1.026964
N9	C21	1.391866
N9	C22	1.369234
N9	H46	1.009124
N10	C23	1.336417
N10	C22	1.318881
N11	C24	1.331388
N11	C22	1.326729
N12	C23	1.336137
N12	C24	1.313059
N13	C28	1.439738
N13	C23	1.335475
N13	H36	1.004487
C14	C15	1.394289
C14	C16	1.385139
C15	C20	1.494136
C15	C17	1.388527
C16	C18	1.386062
C16	H29	1.079927
C17	C19	1.386584
C17	H31	1.081656
C18	C19	1.384102
C18	H32	1.081275
C19	H33	1.081688
C25	C27	1.509281
C25	H34	1.092812
C25	H35	1.091499
C26	H39	1.090197
C26	H37	1.090195
C26	H38	1.086123
C27	H40	1.089835
C27	H41	1.089548
C27	H42	1.089422
C28	H45	1.090773
C28	H44	1.089782
C28	H43	1.087116

Total SCF energy

	Value	Units
Total Energy	-1760.70052054	Eh
Nuclear Repulsion	3010.91004932	Eh
Electronic Energy	-4771.61056985	Eh
One Electron Energy	-8398.99030323	Eh
Two Electron Energy	3627.37973337	Eh
Potential Energy	-3515.12849935	Eh
Kinetic Energy	1754.42797881	Eh
Virial Ratio	2.00357526
Dispersion correction	-0.024923696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.11995	8.49108	-0.62887
y	8.22596	-8.54477	-0.31882
z	-11.86645	9.88350	-1.98295
μ [Debye]			5.34939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70052054	Eh
Final Single Point Energy	-1760.72544423
Nuclear Repulsion	3010.91004932	Eh
Dispersion correction	-0.024923696	Eh

Report data

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