ethoxisulfuron_CONF1281_gas

Title:	ethoxisulfuron_CONF1281_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427817
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_CONF1281_gas
S	1.970748	1.812655	-0.540558
O	2.864017	0.469553	-0.414782
O	1.358530	-1.678447	-0.074169
O	2.262842	2.520461	0.672990
O	2.144740	2.380195	-1.842645
O	-1.426455	1.353906	3.639630
O	-5.184954	-0.682391	1.825967
O	-0.059342	0.485240	-2.447863
N	0.416213	1.278719	-0.347870
N	-1.609774	0.258771	-0.829427
N	-1.490588	0.824763	1.421176
N	-3.396819	-0.210588	0.492701
C	2.832423	-0.476134	-1.423379
C	2.061954	-1.624379	-1.218360
C	3.586461	-0.309517	-2.564682
C	2.071300	-2.608270	-2.199331
C	3.587886	-1.297909	-3.538520
C	2.829910	-2.438634	-3.350188
C	0.611159	-2.842609	0.212212
C	-0.363835	0.668739	-1.302838
C	-2.179744	0.301254	0.418869
C	0.040409	-2.704448	1.603975
C	-2.077684	0.842656	2.613746
C	-3.968848	-0.186602	1.687127
C	-3.351417	0.337797	2.817733
C	-0.113449	1.862008	3.437094
C	-5.831876	-1.221995	0.684201
H	4.170782	0.591527	-2.688494
H	1.484526	-3.508951	-2.085332
H	4.174762	-1.169148	-4.436871
H	2.820551	-3.214284	-4.104124
H	1.249868	-3.731728	0.154905
H	-0.193374	-2.968359	-0.522541
H	0.050247	1.283597	0.612060
H	-2.190790	-0.156889	-1.541819
H	-0.555461	-3.583574	1.847161
H	0.831998	-2.617244	2.347176
H	-0.603211	-1.830121	1.687095
H	-3.830524	0.351584	3.784397
H	-0.097799	2.683785	2.720599
H	0.210696	2.229292	4.406546
H	0.575788	1.086072	3.100871
H	-5.279697	-2.064363	0.266775
H	-6.803551	-1.562101	1.031942
H	-5.966528	-0.473401	-0.096822

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	1.654931
S1	O2	1.617922
S1	O4	1.434924
S1	O5	1.431016
O2	C13	1.382964
O3	C19	1.412746
O3	C14	1.344210
O6	C26	1.422383
O6	C23	1.318300
O7	C27	1.418912
O7	C24	1.320605
O8	C20	1.198945
N9	C20	1.375687
N9	H34	1.027337
N10	C20	1.394473
N10	C21	1.372922
N10	H35	1.008888
N11	C23	1.329370
N11	C21	1.324242
N12	C24	1.324555
N12	C21	1.322386
C13	C14	1.397899
C13	C15	1.378008
C14	C16	1.389400
C15	C17	1.387545
C15	H28	1.081037
C16	C18	1.388790
C16	H29	1.080984
C17	C18	1.382480
C17	H30	1.080758
C18	H31	1.081730
C19	C22	1.510579
C19	H33	1.096790
C19	H32	1.096251
C22	H36	1.089524
C22	H37	1.089296
C22	H38	1.088854
C23	C25	1.385240
C24	C25	1.390858
C25	H39	1.078968
C26	H42	1.090949
C26	H40	1.090379
C26	H41	1.086188
C27	H43	1.090289
C27	H45	1.090193
C27	H44	1.086622

Total SCF energy

	Value	Units
Total Energy	-1726.36747427	Eh
Nuclear Repulsion	2935.80872741	Eh
Electronic Energy	-4662.17620169	Eh
One Electron Energy	-8203.19199509	Eh
Two Electron Energy	3541.01579341	Eh
Potential Energy	-3446.52627767	Eh
Kinetic Energy	1720.15880340	Eh
Virial Ratio	2.00360936
Dispersion correction	-0.026617284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.23329	7.41869	-1.81460
y	-17.74768	15.84745	-1.90023
z	6.30258	-5.41244	0.89015
μ [Debye]			7.05137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.36747427	Eh
Final Single Point Energy	-1726.39409156
Nuclear Repulsion	2935.80872741	Eh
Dispersion correction	-0.026617284	Eh

Report data

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