ethametsulfuron_CONF464_gas

Title:	ethametsulfuron_CONF464_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428471
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_CONF464_gas
S	2.143370	-0.181236	-1.506141
O	2.282537	1.259642	-1.533171
O	2.515901	-0.986127	-2.640898
O	3.292475	2.242955	1.555796
O	1.251902	1.380227	1.248503
O	-5.534544	-0.304420	0.520983
O	0.614696	-2.702749	-1.008935
N	0.534628	-0.428973	-1.147204
N	-1.350346	-1.676596	-0.600432
N	-1.841658	0.591098	-0.577788
N	-3.456416	-1.037633	-0.041581
N	-4.036408	1.250485	0.014491
N	-2.444380	2.795146	-0.513286
C	3.012790	-0.804720	-0.083048
C	3.164521	-0.027933	1.064595
C	3.619564	-2.045376	-0.191485
C	3.952085	-0.515693	2.098709
C	4.379424	-2.529645	0.861709
C	4.548162	-1.763969	2.002399
C	2.446150	1.266835	1.270218
C	0.000334	-1.669498	-0.934689
C	-2.239193	-0.654762	-0.403357
C	-2.784903	1.516279	-0.353047
C	-4.301992	-0.032738	0.151933
C	-5.917156	-1.666593	0.709606
C	2.730531	3.530279	1.781015
C	-7.357944	-1.672196	1.161337
C	-1.121664	3.239325	-0.879638
H	3.499424	-2.626384	-1.093832
H	-0.051889	0.391318	-0.950261
H	4.092743	0.078275	2.991773
H	4.845101	-3.502269	0.782077
H	5.149487	-2.133621	2.822102
H	-5.794993	-2.221942	-0.223257
H	-5.270657	-2.137844	1.453295
H	-3.171130	3.465241	-0.334649
H	2.217975	3.894208	0.890142
H	2.029672	3.525119	2.616213
H	3.566962	4.184403	2.009725
H	-7.483349	-1.135261	2.100968
H	-8.012342	-1.218900	0.417629
H	-7.686252	-2.699797	1.315617
H	-0.818266	2.852067	-1.853078
H	-0.375374	2.937061	-0.144816
H	-1.130515	4.324901	-0.937259
H	-1.725431	-2.599974	-0.442849

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	1.780398
S1	N8	1.666811
S1	O2	1.447835
S1	O3	1.440244
O4	C26	1.422571
O4	C20	1.323114
O5	C20	1.199816
O6	C25	1.427405
O6	C24	1.314988
O7	C21	1.204392
N8	C21	1.367309
N8	H30	1.027456
N9	C21	1.391443
N9	C22	1.368588
N9	H46	1.009033
N10	C23	1.340216
N10	C22	1.319328
N11	C24	1.327502
N11	C22	1.326312
N12	C23	1.331163
N12	C24	1.317606
N13	C28	1.442597
N13	C23	1.333092
N13	H36	1.004542
C14	C15	1.394096
C14	C16	1.385338
C15	C20	1.494912
C15	C17	1.388365
C16	C18	1.386045
C16	H29	1.079923
C17	C19	1.386642
C17	H31	1.081733
C18	C19	1.384163
C18	H32	1.081293
C19	H33	1.081733
C25	C27	1.509954
C25	H34	1.092506
C25	H35	1.092297
C26	H37	1.090327
C26	H38	1.090314
C26	H39	1.086188
C27	H42	1.089749
C27	H40	1.089464
C27	H41	1.089411
C28	H43	1.090690
C28	H44	1.090081
C28	H45	1.087140

Total SCF energy

	Value	Units
Total Energy	-1760.70100061	Eh
Nuclear Repulsion	2978.69278072	Eh
Electronic Energy	-4739.39378133	Eh
One Electron Energy	-8334.53311772	Eh
Two Electron Energy	3595.13933639	Eh
Potential Energy	-3515.12947647	Eh
Kinetic Energy	1754.42847586	Eh
Virial Ratio	2.00357525
Dispersion correction	-0.024447262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.04073	14.67783	-0.36290
y	5.53613	-4.86142	0.67471
z	11.02308	-9.17559	1.84748
μ [Debye]			5.08368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70100061	Eh
Final Single Point Energy	-1760.72544787
Nuclear Repulsion	2978.69278072	Eh
Dispersion correction	-0.024447262	Eh

Report data

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