ethoxisulfuron_CONF1290_gas

Title:	ethoxisulfuron_CONF1290_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427809
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ethoxisulfuron_CONF1290_gas
S	2.691782	0.306507	-1.379076
O	2.821920	0.580385	0.223033
O	0.771378	-0.457590	1.592253
O	2.432927	1.561298	-2.034294
O	3.806582	-0.525072	-1.687728
O	-2.362724	1.974272	-0.981107
O	-4.570123	-1.799382	0.578537
O	1.912103	-2.627944	-0.895113
N	1.258247	-0.509976	-1.497611
N	-0.289839	-2.141230	-0.929551
N	-1.317142	-0.056433	-1.001662
N	-2.428281	-1.972242	-0.183731
C	1.903995	1.430952	0.801458
C	0.837141	0.880135	1.522877
C	2.067790	2.800295	0.706683
C	-0.074636	1.747436	2.119343
C	1.161107	3.653948	1.317989
C	0.089279	3.121444	2.013064
C	-0.066666	-1.044291	2.574251
C	1.056918	-1.810958	-1.078635
C	-1.384726	-1.343163	-0.699117
C	0.256597	-2.516271	2.663715
C	-2.385861	0.683319	-0.721872
C	-3.494732	-1.227357	0.066285
C	-3.536899	0.141595	-0.169531
C	-1.181667	2.548357	-1.527435
C	-4.538460	-3.195332	0.830420
H	2.913769	3.193348	0.160271
H	-0.921306	1.361077	2.669481
H	1.294261	4.724188	1.245712
H	-0.631817	3.774783	2.485542
H	-1.122002	-0.899989	2.313387
H	0.101706	-0.560730	3.543238
H	0.418254	0.078165	-1.560890
H	-0.431117	-3.110432	-0.686880
H	0.049048	-3.033422	1.729192
H	1.303968	-2.675691	2.914648
H	-0.354484	-2.974300	3.441238
H	-4.407734	0.740009	0.049233
H	-1.401349	3.604804	-1.651864
H	-0.329168	2.440586	-0.857076
H	-0.934223	2.117518	-2.498368
H	-3.759576	-3.460495	1.546196
H	-5.512018	-3.440245	1.246386
H	-4.378785	-3.768358	-0.083251

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	N9	1.654000
S1	O2	1.630552
S1	O4	1.439033
S1	O5	1.424629
O2	C13	1.378632
O3	C19	1.418047
O3	C14	1.341136
O6	C26	1.422302
O6	C23	1.316927
O7	C27	1.418846
O7	C24	1.321393
O8	C20	1.196866
N9	C20	1.381531
N9	H34	1.027376
N10	C20	1.394654
N10	C21	1.374332
N10	H35	1.009060
N11	C23	1.329540
N11	C21	1.323546
N12	C24	1.324643
N12	C21	1.323016
C13	C14	1.400722
C13	C15	1.382357
C14	C16	1.392595
C15	C17	1.387261
C15	H28	1.081081
C16	C18	1.387826
C16	H29	1.081099
C17	C18	1.384018
C17	H30	1.080911
C18	H31	1.081696
C19	C22	1.509711
C19	H32	1.096634
C19	H33	1.095954
C22	H38	1.089841
C22	H37	1.088746
C22	H36	1.088051
C23	C25	1.386879
C24	C25	1.389754
C25	H39	1.079032
C26	H42	1.090670
C26	H41	1.089840
C26	H40	1.086197
C27	H43	1.090554
C27	H45	1.090252
C27	H44	1.086658

Total SCF energy

	Value	Units
Total Energy	-1726.36685096	Eh
Nuclear Repulsion	3045.00992891	Eh
Electronic Energy	-4771.37677987	Eh
One Electron Energy	-8420.96296318	Eh
Two Electron Energy	3649.58618331	Eh
Potential Energy	-3446.52257165	Eh
Kinetic Energy	1720.15572068	Eh
Virial Ratio	2.00361080
Dispersion correction	-0.031275776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.77310	13.87401	-2.89909
y	-1.49253	1.86929	0.37676
z	15.19386	-13.72177	1.47209
μ [Debye]			8.31977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.36685096	Eh
Final Single Point Energy	-1726.39812674
Nuclear Repulsion	3045.00992891	Eh
Dispersion correction	-0.031275776	Eh

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