ethametsulfuron_CONF462_gas

Title:	ethametsulfuron_CONF462_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428473
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_CONF462_gas
S	2.183663	0.013400	-1.390342
O	2.309395	1.447330	-1.234287
O	2.578067	-0.639760	-2.611775
O	3.289479	2.060201	1.937637
O	1.256614	1.219096	1.532019
O	-5.609563	-0.388496	0.096380
O	0.661626	-2.560267	-1.272034
N	0.572895	-0.289616	-1.089865
N	-1.330320	-1.600369	-0.832787
N	-1.837424	0.640780	-0.505545
N	-3.481806	-1.040713	-0.372652
N	-4.081692	1.215082	-0.018637
N	-2.460806	2.812284	-0.152936
C	3.042409	-0.775116	-0.045456
C	3.181863	-0.139717	1.187403
C	3.658674	-1.989928	-0.297030
C	3.967805	-0.741310	2.160889
C	4.416036	-2.590997	0.696103
C	4.573870	-1.965076	1.920482
C	2.451958	1.116053	1.540681
C	0.036962	-1.547675	-1.085499
C	-2.240081	-0.614629	-0.561536
C	-2.803975	1.526188	-0.225764
C	-4.349468	-0.071990	-0.106413
C	-6.000112	-1.759574	0.023922
C	2.716716	3.308382	2.308052
C	-7.481829	-1.822655	0.307702
C	-1.116353	3.303645	-0.332497
H	3.549386	-2.460510	-1.262927
H	-0.026786	0.494982	-0.807175
H	4.099765	-0.256566	3.118861
H	4.889654	-3.543827	0.504031
H	5.174441	-2.425153	2.693569
H	-5.771510	-2.161533	-0.965779
H	-5.435983	-2.348806	0.750425
H	-3.207998	3.450425	0.055835
H	2.018204	3.202197	3.138270
H	3.547812	3.939782	2.608461
H	2.199176	3.766264	1.464912
H	-7.714958	-1.438284	1.300072
H	-8.053949	-1.253025	-0.423738
H	-7.816249	-2.858821	0.262066
H	-1.129685	4.383485	-0.208331
H	-0.732043	3.083196	-1.328979
H	-0.429283	2.879462	0.399221
H	-1.709896	-2.535228	-0.842612

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	1.779865
S1	N8	1.666337
S1	O2	1.447866
S1	O3	1.440164
O4	C26	1.422400
O4	C20	1.323039
O5	C20	1.199808
O6	C25	1.427457
O6	C24	1.314968
O7	C21	1.204302
N8	C21	1.367463
N8	H30	1.027193
N9	C21	1.391438
N9	C22	1.368549
N9	H46	1.009027
N10	C23	1.340315
N10	C22	1.319591
N11	C24	1.327458
N11	C22	1.326313
N12	C23	1.331259
N12	C24	1.317559
N13	C28	1.442647
N13	C23	1.333084
N13	H36	1.004542
C14	C15	1.393959
C14	C16	1.385222
C15	C20	1.494833
C15	C17	1.388270
C16	C18	1.386072
C16	H29	1.079976
C17	C19	1.386619
C17	H31	1.081712
C18	C19	1.384122
C18	H32	1.081245
C19	H33	1.081675
C25	C27	1.509965
C25	H34	1.092400
C25	H35	1.092356
C26	H37	1.090163
C26	H39	1.090132
C26	H38	1.086109
C27	H42	1.089752
C27	H40	1.089444
C27	H41	1.089405
C28	H44	1.090536
C28	H45	1.089682
C28	H43	1.087037

Total SCF energy

	Value	Units
Total Energy	-1760.70119256	Eh
Nuclear Repulsion	2972.98349215	Eh
Electronic Energy	-4733.68468471	Eh
One Electron Energy	-8323.11168297	Eh
Two Electron Energy	3589.42699826	Eh
Potential Energy	-3515.13186110	Eh
Kinetic Energy	1754.43066854	Eh
Virial Ratio	2.00357411
Dispersion correction	-0.024351681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.47034	15.06986	-0.40049
y	4.12803	-3.68642	0.44161
z	10.24616	-8.39394	1.85223
μ [Debye]			4.94585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70119256	Eh
Final Single Point Energy	-1760.72554424
Nuclear Repulsion	2972.98349215	Eh
Dispersion correction	-0.024351681	Eh

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