ethoxisulfuron_CONF1274_gas

Title:	ethoxisulfuron_CONF1274_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427824
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_CONF1274_gas
S	1.734859	1.807931	-0.827854
O	2.812977	0.634059	-0.563077
O	1.622396	-1.673712	-0.070078
O	1.978969	2.732470	0.242447
O	1.764107	2.176995	-2.210319
O	-1.516948	1.819534	3.502261
O	-5.261757	-0.537203	2.094877
O	-0.154517	-0.097739	-2.339868
N	0.277903	1.120427	-0.446501
N	-1.678987	-0.100633	-0.680067
N	-1.570363	0.880301	1.423391
N	-3.470214	-0.318636	0.701334
C	2.967135	-0.393696	-1.476076
C	2.365371	-1.621341	-1.187685
C	3.748115	-0.219749	-2.597543
C	2.575950	-2.679869	-2.062362
C	3.950582	-1.282938	-3.466381
C	3.363323	-2.504269	-3.193021
C	0.979775	-2.884772	0.268243
C	-0.464957	0.286570	-1.246842
C	-2.255676	0.176471	0.535561
C	0.281446	-2.687263	1.593224
C	-2.161487	1.119351	2.589862
C	-4.046214	-0.073268	1.868831
C	-3.433887	0.656350	2.882122
C	-0.208484	2.293246	3.208894
C	-5.908003	-1.275274	1.069777
H	4.197314	0.745083	-2.787935
H	2.125093	-3.645464	-1.881625
H	4.559574	-1.150070	-4.349312
H	3.511623	-3.339749	-3.863951
H	1.709838	-3.699043	0.347135
H	0.259837	-3.162924	-0.510732
H	-0.069797	1.282209	0.506110
H	-2.247595	-0.662083	-1.295954
H	-0.245591	-3.598977	1.872983
H	0.994269	-2.453692	2.383202
H	-0.448010	-1.879980	1.542998
H	-3.916163	0.850472	3.827570
H	-0.199872	2.976282	2.358756
H	0.114877	2.828321	4.097139
H	0.485551	1.474864	3.012627
H	-6.031959	-0.684519	0.162008
H	-5.361532	-2.185238	0.820494
H	-6.884347	-1.536838	1.468647

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	1.655540
S1	O2	1.615680
S1	O4	1.435237
S1	O5	1.431179
O2	C13	1.383334
O3	C19	1.412122
O3	C14	1.343056
O6	C26	1.422162
O6	C23	1.318392
O7	C27	1.418877
O7	C24	1.320559
O8	C20	1.199488
N9	C20	1.373937
N9	H34	1.026906
N10	C20	1.394643
N10	C21	1.373721
N10	H35	1.008889
N11	C23	1.329371
N11	C21	1.324112
N12	C24	1.324776
N12	C21	1.322011
C13	C14	1.397284
C13	C15	1.377634
C14	C16	1.389203
C15	C17	1.387892
C15	H28	1.081170
C16	C18	1.388950
C16	H29	1.080885
C17	C18	1.382479
C17	H30	1.080783
C18	H31	1.081742
C19	C22	1.510711
C19	H33	1.096577
C19	H32	1.096473
C22	H36	1.089613
C22	H37	1.089375
C22	H38	1.089190
C23	C25	1.385203
C24	C25	1.390700
C25	H39	1.078956
C26	H42	1.090850
C26	H40	1.090572
C26	H41	1.086208
C27	H44	1.090324
C27	H43	1.090138
C27	H45	1.086628

Total SCF energy

	Value	Units
Total Energy	-1726.36792326	Eh
Nuclear Repulsion	2914.74581966	Eh
Electronic Energy	-4641.11374291	Eh
One Electron Energy	-8161.17331825	Eh
Two Electron Energy	3520.05957534	Eh
Potential Energy	-3446.52484168	Eh
Kinetic Energy	1720.15691843	Eh
Virial Ratio	2.00361072
Dispersion correction	-0.025901004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.00527	5.44283	-1.56245
y	-17.12446	15.33177	-1.79269
z	7.65049	-6.50209	1.14840
μ [Debye]			6.71238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.36792326	Eh
Final Single Point Energy	-1726.39382426
Nuclear Repulsion	2914.74581966	Eh
Dispersion correction	-0.025901004	Eh

Report data

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