ethoxisulfuron_CONF1248_gas

Title:	ethoxisulfuron_CONF1248_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427828
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_CONF1248_gas
S	2.561810	1.261945	-1.023099
O	2.832735	0.282168	0.252511
O	0.847804	-1.472938	0.511512
O	2.293716	2.586223	-0.527249
O	3.620132	0.963097	-1.928965
O	-2.370951	2.059690	0.791707
O	-4.668746	-1.690476	-0.692785
O	1.715300	-1.153454	-2.729735
N	1.097089	0.742051	-1.587581
N	-0.461679	-0.857245	-2.220319
N	-1.408870	0.649377	-0.724340
N	-2.562442	-1.273394	-1.460822
C	1.984966	0.391498	1.333944
C	0.957644	-0.548825	1.478094
C	2.177757	1.387408	2.273445
C	0.118541	-0.446187	2.584336
C	1.342354	1.472239	3.377165
C	0.311461	0.558991	3.520873
C	0.094726	-2.652231	0.740670
C	0.880291	-0.476663	-2.203422
C	-1.515043	-0.465508	-1.430019
C	0.755789	-3.590807	1.729958
C	-2.437580	0.971020	0.053426
C	-3.589828	-0.927237	-0.699762
C	-3.589230	0.201048	0.111804
C	-1.175690	2.830712	0.775571
C	-4.686832	-2.844270	-1.518004
H	2.989448	2.088869	2.139442
H	-0.694620	-1.145067	2.724977
H	1.496875	2.248485	4.113312
H	-0.352730	0.618655	4.372642
H	0.028934	-3.127615	-0.237324
H	-0.930472	-2.410737	1.042901
H	0.275719	1.165425	-1.135971
H	-0.623453	-1.712795	-2.730082
H	0.171072	-4.507651	1.810490
H	1.757401	-3.858566	1.396071
H	0.834878	-3.160133	2.727805
H	-4.428996	0.466267	0.735263
H	-1.356289	3.663612	1.449070
H	-0.320889	2.260047	1.138360
H	-0.954938	3.218146	-0.219756
H	-4.571251	-2.590756	-2.572040
H	-3.903259	-3.551322	-1.243514
H	-5.659485	-3.302363	-1.359881

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	1.653583
S1	O2	1.631117
S1	O4	1.439255
S1	O5	1.424763
O2	C13	1.378464
O3	C19	1.417876
O3	C14	1.341764
O6	C26	1.422457
O6	C23	1.317080
O7	C27	1.418645
O7	C24	1.321608
O8	C20	1.196784
N9	C20	1.382579
N9	H34	1.028516
N10	C20	1.394995
N10	C21	1.373902
N10	H35	1.008957
N11	C23	1.329142
N11	C21	1.323716
N12	C24	1.324598
N12	C21	1.323130
C13	C14	1.400135
C13	C15	1.382631
C14	C16	1.392264
C15	C17	1.386828
C15	H28	1.081132
C16	C18	1.387336
C16	H29	1.081408
C17	C18	1.384707
C17	H30	1.080901
C18	H31	1.081767
C19	C22	1.515460
C19	H33	1.095762
C19	H32	1.089399
C22	H36	1.090405
C22	H38	1.089694
C22	H37	1.089221
C23	C25	1.386565
C24	C25	1.389844
C25	H39	1.079004
C26	H42	1.090648
C26	H41	1.089935
C26	H40	1.086250
C27	H44	1.090529
C27	H43	1.090239
C27	H45	1.086695

Total SCF energy

	Value	Units
Total Energy	-1726.36550502	Eh
Nuclear Repulsion	3037.06864796	Eh
Electronic Energy	-4763.43415298	Eh
One Electron Energy	-8405.15682509	Eh
Two Electron Energy	3641.72267210	Eh
Potential Energy	-3446.52197939	Eh
Kinetic Energy	1720.15647437	Eh
Virial Ratio	2.00360957
Dispersion correction	-0.030724766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.70495	11.94751	-2.75744
y	-12.46355	11.49438	-0.96917
z	14.31682	-12.73808	1.57874
μ [Debye]			8.44367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.36550502	Eh
Final Single Point Energy	-1726.39622979
Nuclear Repulsion	3037.06864796	Eh
Dispersion correction	-0.030724766	Eh

Report data

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