ethametsulfuron_CONF418_gas

Title:	ethametsulfuron_CONF418_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428508
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_CONF418_gas
S	1.813207	-0.215243	-1.496482
O	1.853138	1.232884	-1.519823
O	2.102062	-0.985205	-2.680021
O	3.036283	2.212105	1.570825
O	1.093736	1.112648	1.420343
O	-3.182828	2.295069	-0.917117
O	0.566346	-2.796469	-0.656265
N	0.270915	-0.562734	-0.968966
N	-1.450727	-1.908264	-0.177951
N	-3.596395	-1.435219	0.373676
N	-2.226594	0.257522	-0.528446
N	-4.465728	0.743469	0.007601
N	-5.743590	-0.893511	0.938975
C	2.893620	-0.791124	-0.203002
C	3.121723	-0.029811	0.942155
C	3.607219	-1.954360	-0.439562
C	4.097123	-0.449223	1.837029
C	4.556159	-2.374945	0.478551
C	4.805384	-1.619418	1.611068
C	2.287473	1.153615	1.307807
C	-0.136602	-1.818779	-0.620734
C	-2.456382	-0.981143	-0.110608
C	-4.567670	-0.520298	0.428056
C	-3.284023	1.066873	-0.464210
C	-1.956968	2.760001	-1.487728
C	2.351807	3.397029	1.962300
C	-1.000297	3.280023	-0.438371
C	-6.031047	-2.225728	1.403972
H	3.423810	-2.526262	-1.336825
H	-0.378388	0.217810	-0.836646
H	4.297273	0.136063	2.724323
H	5.104986	-3.289062	0.299167
H	5.554728	-1.936700	2.323713
H	-1.492997	1.979627	-2.092892
H	-2.261136	3.561650	-2.159726
H	-6.462834	-0.192250	0.940242
H	1.776866	3.246613	2.876265
H	3.122553	4.142838	2.133894
H	1.680416	3.740835	1.175641
H	-0.698864	2.505208	0.263376
H	-0.097343	3.645137	-0.928278
H	-1.443891	4.103073	0.121635
H	-5.317290	-2.544988	2.162393
H	-6.010800	-2.955941	0.593625
H	-7.024605	-2.229565	1.845158
H	-1.713670	-2.833210	0.128182

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	1.781017
S1	N8	1.666640
S1	O2	1.448865
S1	O3	1.441195
O4	C26	1.423308
O4	C20	1.322988
O5	C20	1.199729
O6	C25	1.429857
O6	C24	1.312947
O7	C21	1.204689
N8	C21	1.365644
N8	H30	1.023891
N9	C21	1.389600
N9	C22	1.369464
N9	H46	1.009149
N10	C23	1.335445
N10	C22	1.319222
N11	C24	1.333166
N11	C22	1.327284
N12	C23	1.335770
N12	C24	1.312868
N13	C28	1.440019
N13	C23	1.335333
N13	H36	1.004530
C14	C15	1.393920
C14	C16	1.385028
C15	C20	1.493376
C15	C17	1.388564
C16	C18	1.385753
C16	H29	1.079718
C17	C19	1.386380
C17	H31	1.081624
C18	C19	1.384026
C18	H32	1.081203
C19	H33	1.081687
C25	C27	1.512214
C25	H34	1.091089
C25	H35	1.089376
C26	H37	1.090190
C26	H39	1.089863
C26	H38	1.086151
C27	H41	1.090249
C27	H42	1.089859
C27	H40	1.087956
C28	H44	1.091001
C28	H43	1.089302
C28	H45	1.087114

Total SCF energy

	Value	Units
Total Energy	-1760.69840842	Eh
Nuclear Repulsion	3023.35653547	Eh
Electronic Energy	-4784.05494388	Eh
One Electron Energy	-8423.89685272	Eh
Two Electron Energy	3639.84190884	Eh
Potential Energy	-3515.13041641	Eh
Kinetic Energy	1754.43200799	Eh
Virial Ratio	2.00357175
Dispersion correction	-0.026087684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.35412	6.80786	-0.54626
y	8.89795	-8.72200	0.17596
z	10.12201	-8.20677	1.91525
μ [Debye]			5.08202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.69840842	Eh
Final Single Point Energy	-1760.7244961
Nuclear Repulsion	3023.35653547	Eh
Dispersion correction	-0.026087684	Eh

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