azimsulfuron_CONF36_water

Title:	azimsulfuron_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427255
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16N10O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
azimsulfuron_CONF36_water
S	-2.138806	1.770606	0.555862
O	-1.992379	1.718392	1.993021
O	-2.805942	2.898429	-0.052186
O	-1.246673	1.573066	-2.217775
O	4.802681	-1.321214	-1.345847
O	2.879821	0.598174	2.414003
N	-4.098801	0.216511	-0.614722
N	-0.600922	1.624482	-0.041309
N	-4.373934	-1.019783	-0.991469
N	-0.390556	-2.420324	-0.104391
N	-0.498737	-1.063895	1.625742
N	0.626103	-2.551282	0.704587
N	0.860894	0.940087	-1.717756
N	0.586764	-1.757437	1.733530
N	2.834181	-0.175886	-1.541278
N	1.865418	0.808209	0.373405
C	-2.888781	0.288252	-0.022611
C	-2.356761	-0.991028	-0.012614
C	-3.338832	-1.758810	-0.645871
C	-1.089574	-1.474306	0.493863
C	-5.057747	1.268156	-0.901877
C	-0.384929	1.400141	-1.382369
C	1.897437	0.507827	-0.912576
C	1.698724	-3.497150	0.484812
C	3.827856	-0.626524	-0.786396
C	2.861626	0.337737	1.120476
C	3.896839	-0.408731	0.584310
C	4.772979	-1.550427	-2.753896
C	1.846190	1.401993	2.980326
H	-3.326922	-2.818882	-0.841208
H	0.171528	1.416473	0.609454
H	-4.689281	1.924101	-1.685639
H	-5.282784	1.844594	-0.010260
H	-5.965394	0.782773	-1.242276
H	2.459784	-3.331784	1.238910
H	2.119561	-3.352585	-0.506052
H	1.315513	-4.510565	0.568710
H	4.707903	-0.786599	1.189023
H	5.669417	-2.122528	-2.975077
H	4.796580	-0.616702	-3.314517
H	3.897691	-2.127762	-3.049946
H	2.094833	1.498173	4.033319
H	0.869459	0.926538	2.893240
H	1.816624	2.394427	2.530724
H	0.973536	0.742021	-2.703705

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	C17	1.759110
S1	N8	1.656216
S1	O2	1.445543
S1	O3	1.444568
O4	C22	1.212604
O5	C28	1.426893
O5	C25	1.321311
O6	C29	1.426618
O6	C26	1.319610
N7	C21	1.451893
N7	C17	1.349033
N7	N9	1.321385
N8	C22	1.376744
N8	H31	1.031232
N9	C19	1.317966
N10	C20	1.319653
N10	N12	1.305830
N11	C20	1.341147
N11	N14	1.292645
N12	C24	1.446887
N12	N14	1.300177
N13	C23	1.381877
N13	C22	1.369748
N13	H45	1.011936
N15	C25	1.326767
N15	C23	1.319174
N16	C26	1.331123
N16	C23	1.320985
C17	C18	1.385533
C18	C20	1.447701
C18	C19	1.398201
C19	H30	1.077985
C21	H32	1.086423
C21	H33	1.085313
C21	H34	1.084108
C24	H37	1.086692
C24	H36	1.086193
C24	H35	1.084077
C25	C27	1.389614
C26	C27	1.384325
C27	H38	1.079948
C28	H41	1.089537
C28	H40	1.089355
C28	H39	1.086196
C29	H44	1.089927
C29	H43	1.089791
C29	H42	1.086217

Solvation input


CPCM Dielectric	-0.05044847Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1826.98964844	Eh
Nuclear Repulsion	3334.91580255	Eh
Electronic Energy	-5161.90545099	Eh
One Electron Energy	-9134.60608269	Eh
Two Electron Energy	3972.70063170	Eh
Potential Energy	-3647.55801127	Eh
Kinetic Energy	1820.56836283	Eh
Virial Ratio	2.00352708
Dispersion correction	-0.030663719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.22855	-8.08125	3.14730
y	-7.60353	5.07394	-2.52959
z	-3.00263	2.13889	-0.86375
μ [Debye]			10.49562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.98964844	Eh
Final Single Point Energy	-1827.02031216
CPCM Dielectric	-0.05044847	Eh
Nuclear Repulsion	3334.91580255	Eh
Dispersion correction	-0.030663719	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License