azimsulfuron_CONF14_water

Title:	azimsulfuron_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427273
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_CONF14_water
S	-2.014536	0.944435	1.442800
O	-1.864318	-0.132160	2.396490
O	-2.692676	2.156088	1.841311
O	-1.126740	2.790719	-0.632678
O	5.186384	0.603107	-1.734335
O	3.100499	-0.958886	2.105315
N	-3.864512	0.844978	-0.610248
N	-0.474240	1.300636	0.950077
N	-4.273010	0.090592	-1.613992
N	-1.414868	-3.024507	-1.023741
N	-0.316432	-1.624336	0.264088
N	-0.274450	-3.505866	-0.612095
N	1.024232	2.111253	-0.634705
N	0.394750	-2.697257	0.153651
N	3.106159	1.375391	-1.181692
N	2.057614	0.586423	0.779640
C	-2.788670	0.301727	0.001890
C	-2.490230	-0.879780	-0.660230
C	-3.462725	-0.947132	-1.662942
C	-1.424049	-1.833036	-0.458824
C	-4.579280	2.078338	-0.332758
C	-0.250668	2.114338	-0.132732
C	2.108321	1.314155	-0.320036
C	0.196686	-4.826360	-0.964174
C	4.148771	0.601073	-0.914349
C	3.103693	-0.195059	1.026633
C	4.209859	-0.232943	0.195493
C	5.148750	1.424753	-2.898993
C	1.999473	-0.880307	3.009007
H	-3.589529	-1.707914	-2.415750
H	0.280013	0.651936	1.219685
H	-5.109490	2.018938	0.613373
H	-5.299575	2.207264	-1.132837
H	-3.901788	2.925167	-0.327341
H	0.242158	-4.918864	-2.044636
H	-0.477092	-5.575618	-0.559246
H	1.186721	-4.958527	-0.543227
H	5.062800	-0.863655	0.397738
H	6.085248	1.239192	-3.417203
H	5.083790	2.482119	-2.644828
H	4.319227	1.159026	-3.553188
H	2.233769	-1.569054	3.815713
H	1.066466	-1.190546	2.539825
H	1.888851	0.123012	3.420272
H	1.141380	2.687387	-1.457949

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	1.757435
S1	N8	1.655949
S1	O2	1.446080
S1	O3	1.444572
O4	C22	1.214471
O5	C28	1.425814
O5	C25	1.322506
O6	C29	1.426567
O6	C26	1.321740
N7	C21	1.452264
N7	C17	1.351766
N7	N9	1.320406
N8	C22	1.372797
N8	H31	1.030727
N9	C19	1.317509
N10	C20	1.318643
N10	N12	1.304497
N11	C20	1.339019
N11	N14	1.291950
N12	C24	1.445556
N12	N14	1.299248
N13	C23	1.381894
N13	C22	1.370167
N13	H45	1.011625
N15	C25	1.325926
N15	C23	1.319804
N16	C26	1.328910
N16	C23	1.319641
C17	C18	1.386877
C18	C20	1.444300
C18	C19	1.398469
C19	H30	1.077770
C21	H32	1.086193
C21	H34	1.084502
C21	H33	1.084239
C24	H36	1.085970
C24	H35	1.085368
C24	H37	1.083898
C25	C27	1.389627
C26	C27	1.384136
C27	H38	1.079912
C28	H40	1.089423
C28	H41	1.089353
C28	H39	1.086279
C29	H44	1.089966
C29	H43	1.089441
C29	H42	1.086297

Solvation input


CPCM Dielectric	-0.04601684Eh
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	-1826.99102034	Eh
Nuclear Repulsion	3239.31646725	Eh
Electronic Energy	-5066.30748759	Eh
One Electron Energy	-8944.23399882	Eh
Two Electron Energy	3877.92651123	Eh
Potential Energy	-3647.57549832	Eh
Kinetic Energy	1820.58447797	Eh
Virial Ratio	2.00351895
Dispersion correction	-0.026163547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.58687	-7.13524	2.45163
y	-5.27385	3.18567	-2.08818
z	-5.89038	4.00369	-1.88670
μ [Debye]			9.48694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99102034	Eh
Final Single Point Energy	-1827.01718389
CPCM Dielectric	-0.04601684	Eh
Nuclear Repulsion	3239.31646725	Eh
Dispersion correction	-0.026163547	Eh

Report data

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