ethametsulfuron_CONF475_gas

Title:	ethametsulfuron_CONF475_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428466
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_CONF475_gas
S	1.361481	-2.256693	0.098311
O	1.621310	-3.341681	-0.812751
O	0.893752	-2.507712	1.445254
O	2.393088	-0.090111	3.455402
O	0.886581	0.430531	1.888029
O	-4.356791	2.888634	-1.833843
O	1.256439	-0.843693	-2.536627
N	0.208677	-1.244883	-0.552421
N	-0.683562	0.226355	-2.115181
N	-2.014373	0.143645	-0.216560
N	-2.514890	1.567991	-2.023607
N	-3.914082	1.551262	-0.121064
N	-3.392587	0.154969	1.605797
C	2.835054	-1.258856	0.189297
C	3.038021	-0.357893	1.234534
C	3.823871	-1.494010	-0.751605
C	4.262905	0.290413	1.324590
C	5.030167	-0.817068	-0.662682
C	5.250449	0.069600	0.376668
C	1.966756	0.016504	2.206441
C	0.339522	-0.655385	-1.778824
C	-1.777012	0.652084	-1.410558
C	-3.102416	0.630827	0.394576
C	-3.564829	1.973432	-1.319520
C	-4.054611	3.422324	-3.122722
C	1.470112	0.267710	4.476878
C	-5.096076	4.470901	-3.432236
C	-2.596815	-0.829174	2.298052
H	3.652097	-2.203887	-1.547049
H	-0.554663	-0.926284	0.057154
H	4.444626	0.983100	2.135099
H	5.798051	-0.993830	-1.403152
H	6.194665	0.591211	0.456710
H	-3.051058	3.853574	-3.124118
H	-4.064736	2.625075	-3.869536
H	-4.214934	0.536271	2.038649
H	1.138525	1.301529	4.378109
H	0.598043	-0.386308	4.463567
H	2.001683	0.142703	5.415700
H	-6.099097	4.046133	-3.449016
H	-5.078047	5.278871	-2.701662
H	-4.897521	4.901415	-4.413476
H	-3.056360	-1.021593	3.264141
H	-1.577121	-0.481114	2.462865
H	-2.551066	-1.772206	1.752237
H	-0.566701	0.660709	-3.018381

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	1.781958
S1	N8	1.666184
S1	O3	1.447769
S1	O2	1.440397
O4	C26	1.422439
O4	C20	1.324020
O5	C20	1.199826
O6	C25	1.427357
O6	C24	1.315039
O7	C21	1.204351
N8	C21	1.367001
N8	H30	1.027509
N9	C21	1.391870
N9	C22	1.368712
N9	H46	1.009005
N10	C23	1.339653
N10	C22	1.319273
N11	C24	1.327589
N11	C22	1.326340
N12	C23	1.331122
N12	C24	1.317764
N13	C28	1.442570
N13	C23	1.333303
N13	H36	1.004493
C14	C15	1.394794
C14	C16	1.385046
C15	C20	1.494117
C15	C17	1.388795
C16	C18	1.386112
C16	H29	1.079890
C17	C19	1.386563
C17	H31	1.081556
C18	C19	1.383818
C18	H32	1.081289
C19	H33	1.081679
C25	C27	1.509954
C25	H35	1.092447
C25	H34	1.092290
C26	H37	1.090177
C26	H38	1.090147
C26	H39	1.086085
C27	H42	1.089770
C27	H41	1.089440
C27	H40	1.089385
C28	H45	1.090558
C28	H44	1.089993
C28	H43	1.086984

Total SCF energy

	Value	Units
Total Energy	-1760.70084946	Eh
Nuclear Repulsion	2982.68736209	Eh
Electronic Energy	-4743.38821155	Eh
One Electron Energy	-8342.55459494	Eh
Two Electron Energy	3599.16638339	Eh
Potential Energy	-3515.13239505	Eh
Kinetic Energy	1754.43154559	Eh
Virial Ratio	2.00357341
Dispersion correction	-0.024482521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.06434	11.12750	0.06317
y	16.11339	-14.32252	1.79087
z	3.37911	-2.37411	1.00500
μ [Debye]			5.22228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70084946	Eh
Final Single Point Energy	-1760.72533198
Nuclear Repulsion	2982.68736209	Eh
Dispersion correction	-0.024482521	Eh

Report data

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