ethoxisulfuron_CONF1348_gas

Title:	ethoxisulfuron_CONF1348_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427793
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_CONF1348_gas
S	2.589732	1.167143	0.642293
O	2.719708	0.080362	-0.569613
O	0.471755	-1.500982	-0.520842
O	3.707028	0.888503	1.481563
O	2.338655	2.459359	0.060588
O	-2.444498	2.169623	-0.733107
O	-4.838621	-1.224709	1.340055
O	1.790129	-1.146849	2.469604
N	1.159497	0.760077	1.356907
N	-0.410115	-0.694472	2.249022
N	-1.416716	0.790611	0.769595
N	-2.621199	-0.957691	1.799029
C	1.806351	0.151647	-1.597574
C	0.695636	-0.691964	-1.581173
C	2.016912	1.026345	-2.652487
C	-0.199680	-0.643845	-2.644133
C	1.121713	1.058407	-3.708778
C	0.011182	0.225825	-3.701284
C	0.770044	-2.886175	-0.690746
C	0.937378	-0.423344	2.037517
C	-1.522661	-0.259965	1.568274
C	2.254048	-3.178462	-0.710332
C	-2.507200	1.151256	0.101908
C	-3.706975	-0.569478	1.148162
C	-3.718225	0.494748	0.254092
C	-1.192749	2.808105	-0.949885
C	-4.841979	-2.317447	2.244599
H	2.886115	1.669367	-2.643540
H	-1.074490	-1.281631	-2.622932
H	1.288614	1.738544	-4.532600
H	-0.696927	0.256289	-4.518366
H	0.287815	-3.260358	-1.601153
H	0.296246	-3.380233	0.157600
H	0.320921	1.209972	0.962865
H	-0.566697	-1.520269	2.807036
H	2.406982	-4.256393	-0.776267
H	2.749210	-2.725784	-1.569625
H	2.736632	-2.819515	0.196945
H	-4.606819	0.792077	-0.280829
H	-0.455761	2.124113	-1.372031
H	-1.390012	3.601052	-1.665712
H	-0.793503	3.246868	-0.034738
H	-4.573199	-2.008030	3.254968
H	-5.860014	-2.697741	2.241004
H	-4.157918	-3.106100	1.930002

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	1.649833
S1	O2	1.633004
S1	O5	1.439181
S1	O4	1.424909
O2	C13	1.376955
O3	C19	1.427096
O3	C14	1.352381
O6	C26	1.421804
O6	C23	1.318428
O7	C27	1.418551
O7	C24	1.321655
O8	C20	1.198892
N9	C20	1.383131
N9	H34	1.029992
N10	C20	1.390677
N10	C21	1.374763
N10	H35	1.008880
N11	C23	1.328543
N11	C21	1.323942
N12	C24	1.324102
N12	C21	1.321686
C13	C14	1.394861
C13	C15	1.386461
C14	C16	1.390608
C15	C17	1.384976
C15	H28	1.081236
C16	C18	1.385048
C16	H29	1.082826
C17	C18	1.387994
C17	H30	1.081261
C18	H31	1.081651
C19	C22	1.512641
C19	H32	1.096083
C19	H33	1.090077
C22	H36	1.090721
C22	H37	1.090178
C22	H38	1.088523
C23	C25	1.385909
C24	C25	1.389987
C25	H39	1.078955
C26	H42	1.090598
C26	H40	1.090506
C26	H41	1.086318
C27	H45	1.090360
C27	H43	1.090333
C27	H44	1.086753

Total SCF energy

	Value	Units
Total Energy	-1726.36561391	Eh
Nuclear Repulsion	3031.11739374	Eh
Electronic Energy	-4757.48300766	Eh
One Electron Energy	-8393.73798970	Eh
Two Electron Energy	3636.25498204	Eh
Potential Energy	-3446.53009770	Eh
Kinetic Energy	1720.16448379	Eh
Virial Ratio	2.00360496
Dispersion correction	-0.030463062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.06070	7.65981	-2.40089
y	-11.76063	10.90727	-0.85337
z	-10.34415	9.03633	-1.30783
μ [Debye]			7.27990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.36561391	Eh
Final Single Point Energy	-1726.39607697
Nuclear Repulsion	3031.11739374	Eh
Dispersion correction	-0.030463062	Eh

Report data

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