ethametsulfuron_CONF446_gas

Title:	ethametsulfuron_CONF446_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428486
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_CONF446_gas
S	1.832350	-0.388056	-1.458375
O	1.843205	1.053362	-1.600306
O	2.181512	-1.247661	-2.559969
O	2.964170	2.354861	1.342738
O	1.012845	1.265899	1.254584
O	-2.911478	2.292653	-0.421065
O	0.550498	-2.973902	-0.647685
N	0.283812	-0.730651	-0.949277
N	-1.470693	-2.067223	-0.219446
N	-3.607530	-1.540739	0.338801
N	-2.128215	0.157363	-0.349148
N	-4.338588	0.717640	0.226235
N	-5.747341	-0.945875	0.879445
C	2.869145	-0.822332	-0.077752
C	3.044801	0.053964	0.992269
C	3.587904	-2.003531	-0.159345
C	3.973073	-0.270603	1.972433
C	4.489547	-2.326122	0.842842
C	4.685718	-1.457980	1.902861
C	2.210500	1.279015	1.182887
C	-0.139753	-1.987588	-0.619285
C	-2.433533	-1.104355	-0.075014
C	-4.529075	-0.582185	0.470532
C	-3.126175	1.021810	-0.175305
C	-1.607489	2.715794	-0.834877
C	2.282186	3.586878	1.545789
C	-1.659451	4.211024	-1.034552
C	-6.111899	-2.296749	1.218806
H	3.445755	-2.663659	-1.002177
H	-0.357756	0.054263	-0.784938
H	4.133752	0.403406	2.802990
H	5.044797	-3.252116	0.784695
H	5.398944	-1.699890	2.679288
H	-0.870196	2.448386	-0.075672
H	-1.326218	2.212521	-1.763286
H	-6.410934	-0.200099	0.991527
H	1.668708	3.841465	0.681189
H	1.648990	3.557406	2.432597
H	3.056062	4.338075	1.673915
H	-0.679334	4.562974	-1.356080
H	-2.382450	4.489314	-1.800490
H	-1.919768	4.729191	-0.112127
H	-5.563698	-2.662001	2.088796
H	-5.924063	-2.980114	0.391113
H	-7.174637	-2.318795	1.447681
H	-1.770077	-3.000591	0.020378

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	1.780354
S1	N8	1.665690
S1	O2	1.448430
S1	O3	1.440258
O4	C26	1.422743
O4	C20	1.323259
O5	C20	1.199871
O6	C25	1.432018
O6	C24	1.312073
O7	C21	1.204188
N8	C21	1.366818
N8	H30	1.026989
N9	C21	1.391982
N9	C22	1.369320
N9	H46	1.009119
N10	C23	1.336198
N10	C22	1.319069
N11	C24	1.331696
N11	C22	1.326763
N12	C23	1.336230
N12	C24	1.312897
N13	C28	1.439767
N13	C23	1.335534
N13	H36	1.004540
C14	C15	1.394164
C14	C16	1.385100
C15	C20	1.494371
C15	C17	1.388436
C16	C18	1.386147
C16	H29	1.079973
C17	C19	1.386567
C17	H31	1.081633
C18	C19	1.384122
C18	H32	1.081272
C19	H33	1.081689
C25	C27	1.509398
C25	H35	1.092859
C25	H34	1.091559
C26	H37	1.090277
C26	H38	1.090062
C26	H39	1.086093
C27	H40	1.089898
C27	H42	1.089555
C27	H41	1.089419
C28	H43	1.091245
C28	H44	1.089654
C28	H45	1.087328

Total SCF energy

	Value	Units
Total Energy	-1760.70068531	Eh
Nuclear Repulsion	3010.70118631	Eh
Electronic Energy	-4771.40187162	Eh
One Electron Energy	-8398.56391747	Eh
Two Electron Energy	3627.16204585	Eh
Potential Energy	-3515.12682550	Eh
Kinetic Energy	1754.42614018	Eh
Virial Ratio	2.00357641
Dispersion correction	-0.024946798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.06417	8.43420	-0.62997
y	11.90397	-11.51471	0.38926
z	8.32500	-6.36724	1.95775
μ [Debye]			5.32031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70068531	Eh
Final Single Point Energy	-1760.72563211
Nuclear Repulsion	3010.70118631	Eh
Dispersion correction	-0.024946798	Eh

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