ethoxisulfuron_CONF1244_gas

Title:	ethoxisulfuron_CONF1244_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427829
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_CONF1244_gas
S	2.693402	1.234844	-0.833044
O	2.802293	0.244733	0.458437
O	1.090736	-1.745250	0.348804
O	2.486411	2.576742	-0.353576
O	3.793148	0.862860	-1.659019
O	-2.226624	2.447709	0.699815
O	-4.451016	-1.520095	-0.212817
O	1.755643	-1.068162	-2.697150
N	1.235726	0.822538	-1.496562
N	-0.397010	-0.701835	-2.125727
N	-1.300706	0.914499	-0.718845
N	-2.423522	-1.110488	-1.175159
C	1.752896	0.242275	1.352715
C	0.853370	-0.830446	1.297789
C	1.608518	1.247669	2.289032
C	-0.214762	-0.847841	2.188635
C	0.541172	1.216907	3.176752
C	-0.368972	0.176222	3.112907
C	0.413821	-2.989521	0.360510
C	0.958454	-0.371534	-2.139825
C	-1.409080	-0.270413	-1.298352
C	0.889442	-3.907388	1.469214
C	-2.288314	1.281401	0.091305
C	-3.409086	-0.723348	-0.378185
C	-3.400150	0.482620	0.310301
C	-1.106918	3.291890	0.466405
C	-4.477029	-2.754947	-0.909515
H	2.333734	2.048951	2.322450
H	-0.937585	-1.652064	2.169588
H	0.426600	2.003028	3.909800
H	-1.210192	0.148376	3.792199
H	0.642609	-3.428563	-0.610255
H	-0.671921	-2.846645	0.397469
H	0.424669	1.314156	-1.099387
H	-0.589959	-1.579286	-2.585123
H	0.676172	-3.511517	2.461812
H	0.390173	-4.873012	1.383381
H	1.962873	-4.076814	1.395757
H	-4.207030	0.784139	0.960183
H	-1.012149	3.555655	-0.587650
H	-1.295285	4.192587	1.044003
H	-0.176797	2.838372	0.808455
H	-4.452019	-2.612237	-1.990104
H	-3.643232	-3.398483	-0.625902
H	-5.412739	-3.230608	-0.628306

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	1.653805
S1	O2	1.630981
S1	O4	1.439939
S1	O5	1.424798
O2	C13	1.378758
O3	C19	1.416531
O3	C14	1.339321
O6	C26	1.421571
O6	C23	1.316953
O7	C27	1.418071
O7	C24	1.322033
O8	C20	1.196416
N9	C20	1.384368
N9	H34	1.028226
N10	C20	1.395199
N10	C21	1.376575
N10	H35	1.009056
N11	C23	1.329033
N11	C21	1.323476
N12	C24	1.325285
N12	C21	1.322874
C13	C14	1.401033
C13	C15	1.381431
C14	C16	1.390976
C15	C17	1.388604
C15	H28	1.081253
C16	C18	1.388079
C16	H29	1.081485
C17	C18	1.384003
C17	H30	1.080959
C18	H31	1.081603
C19	C22	1.515889
C19	H33	1.095726
C19	H32	1.089719
C22	H37	1.090443
C22	H36	1.089701
C22	H38	1.089199
C23	C25	1.386431
C24	C25	1.388687
C25	H39	1.079035
C26	H40	1.090681
C26	H42	1.089863
C26	H41	1.086442
C27	H44	1.090776
C27	H43	1.090259
C27	H45	1.086685

Total SCF energy

	Value	Units
Total Energy	-1726.36298193	Eh
Nuclear Repulsion	3065.67986294	Eh
Electronic Energy	-4792.04284486	Eh
One Electron Energy	-8462.33920857	Eh
Two Electron Energy	3670.29636371	Eh
Potential Energy	-3446.52064442	Eh
Kinetic Energy	1720.15766249	Eh
Virial Ratio	2.00360741
Dispersion correction	-0.031962223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.60751	12.64013	-2.96738
y	-13.26640	12.33160	-0.93481
z	12.07982	-10.74897	1.33084
μ [Debye]			8.60103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.36298193	Eh
Final Single Point Energy	-1726.39494415
Nuclear Repulsion	3065.67986294	Eh
Dispersion correction	-0.031962223	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License