ethametsulfuron_CONF465_gas

Title:	ethametsulfuron_CONF465_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428470
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_CONF465_gas
S	1.487010	-2.143308	0.308522
O	1.694268	-3.358932	-0.435223
O	1.078499	-2.177139	1.697589
O	2.709476	0.287509	3.318554
O	1.153949	0.785504	1.790128
O	-4.488763	2.288435	-2.397139
O	1.234893	-1.216757	-2.522998
N	0.317177	-1.220853	-0.437180
N	-0.708046	-0.117400	-2.209484
N	-1.927272	0.171412	-0.254223
N	-2.619250	1.098255	-2.309986
N	-3.916770	1.442180	-0.367147
N	-3.210374	0.528327	1.602326
C	2.968440	-1.164742	0.182233
C	3.234109	-0.144421	1.093794
C	3.894796	-1.518464	-0.785167
C	4.458675	0.506112	1.025944
C	5.100851	-0.839527	-0.857069
C	5.383248	0.167359	0.049835
C	2.227516	0.339896	2.087233
C	0.358188	-0.890782	-1.764649
C	-1.792558	0.399121	-1.553111
C	-3.011297	0.718174	0.297935
C	-3.661018	1.590877	-1.651232
C	-5.644427	2.865251	-1.791540
C	1.846695	0.723319	4.361605
C	-6.396082	3.608151	-2.870139
C	-2.303216	-0.199218	2.457073
H	3.674355	-2.319921	-1.474600
H	-0.414358	-0.797996	0.146162
H	4.689184	1.290734	1.734005
H	5.820602	-1.107619	-1.618096
H	6.328335	0.691412	0.004085
H	-6.263562	2.082174	-1.347739
H	-5.347097	3.538162	-0.983975
H	-4.028590	0.963223	1.989437
H	1.548465	1.763838	4.232242
H	0.952768	0.101543	4.414373
H	2.414757	0.618154	5.281168
H	-6.707105	2.940428	-3.672739
H	-7.291398	4.060509	-2.444374
H	-5.791051	4.404296	-3.302286
H	-1.321911	0.273130	2.502690
H	-2.169700	-1.227767	2.121045
H	-2.724645	-0.224335	3.458820
H	-0.666145	0.110180	-3.192060

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	1.779937
S1	N8	1.665984
S1	O3	1.448286
S1	O2	1.440088
O4	C26	1.422068
O4	C20	1.323322
O5	C20	1.199743
O6	C25	1.426543
O6	C24	1.314582
O7	C21	1.204145
N8	C21	1.368504
N8	H30	1.026762
N9	C21	1.390271
N9	C22	1.368863
N9	H46	1.009457
N10	C23	1.333768
N10	C22	1.325560
N11	C24	1.327371
N11	C22	1.321010
N12	C23	1.336563
N12	C24	1.317723
N13	C28	1.443208
N13	C23	1.333083
N13	H36	1.004225
C14	C15	1.393764
C14	C16	1.385322
C15	C20	1.494896
C15	C17	1.388293
C16	C18	1.385891
C16	H29	1.079928
C17	C19	1.386498
C17	H31	1.081719
C18	C19	1.384212
C18	H32	1.081239
C19	H33	1.081626
C25	C27	1.510053
C25	H34	1.092473
C25	H35	1.092417
C26	H38	1.090181
C26	H37	1.090117
C26	H39	1.085979
C27	H41	1.089722
C27	H40	1.089383
C27	H42	1.089339
C28	H44	1.090254
C28	H43	1.090024
C28	H45	1.087074

Total SCF energy

	Value	Units
Total Energy	-1760.70121164	Eh
Nuclear Repulsion	2969.86822631	Eh
Electronic Energy	-4730.56943795	Eh
One Electron Energy	-8316.94584799	Eh
Two Electron Energy	3586.37641005	Eh
Potential Energy	-3515.13448553	Eh
Kinetic Energy	1754.43327389	Eh
Virial Ratio	2.00357263
Dispersion correction	-0.024354338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.09704	15.50348	-0.59357
y	16.32990	-14.31933	2.01057
z	7.82013	-6.17756	1.64257
μ [Debye]			6.76937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70121164	Eh
Final Single Point Energy	-1760.72556598
Nuclear Repulsion	2969.86822631	Eh
Dispersion correction	-0.024354338	Eh

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