azimsulfuron_CONF35_water

Title:	azimsulfuron_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427256
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_CONF35_water
S	-2.149467	1.679641	0.721670
O	-2.009420	1.451838	2.141902
O	-2.855381	2.851727	0.259315
O	-1.252519	1.849723	-2.047205
O	4.799733	-1.114189	-1.479632
O	2.958608	0.569192	2.433824
N	-4.017866	0.237951	-0.713125
N	-0.604343	1.669685	0.121023
N	-4.270860	-0.962355	-1.204041
N	-0.528223	-2.663139	-0.088611
N	-0.360162	-1.076577	1.423873
N	0.530190	-2.792759	0.662423
N	0.857782	1.176580	-1.623295
N	0.655358	-1.864585	1.562872
N	2.826894	0.038642	-1.559564
N	1.906042	0.910296	0.431511
C	-2.846258	0.254567	-0.041717
C	-2.315947	-1.025755	-0.105902
C	-3.261720	-1.733698	-0.855428
C	-1.078725	-1.570377	0.406429
C	-4.958350	1.312419	-0.977541
C	-0.388002	1.592016	-1.236078
C	1.908043	0.686382	-0.869548
C	1.483145	-3.870015	0.507664
C	3.841249	-0.449518	-0.857265
C	2.917575	0.395771	1.125475
C	3.945334	-0.308031	0.520959
C	4.705667	-1.308571	-2.889677
C	1.912258	1.298900	3.072805
H	-3.239415	-2.773360	-1.138969
H	0.165449	1.391146	0.745717
H	-4.511256	2.068240	-1.615802
H	-5.307285	1.763549	-0.054035
H	-5.802931	0.868772	-1.492009
H	0.984385	-4.822847	0.659345
H	2.263569	-3.743259	1.249593
H	1.914012	-3.837774	-0.488902
H	4.770580	-0.719448	1.082889
H	4.709743	-0.362088	-3.428862
H	3.814193	-1.873987	-3.159129
H	5.587153	-1.880453	-3.164769
H	0.946315	0.809076	2.951626
H	1.854982	2.324034	2.707404
H	2.168389	1.313209	4.128334
H	0.961935	1.071433	-2.624525

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	1.760430
S1	N8	1.657795
S1	O2	1.445187
S1	O3	1.444255
O4	C22	1.213149
O5	C28	1.426485
O5	C25	1.322051
O6	C29	1.426751
O6	C26	1.320430
N7	C21	1.452208
N7	C17	1.350456
N7	N9	1.321264
N8	C22	1.376430
N8	H31	1.029760
N9	C19	1.317143
N10	C20	1.319942
N10	N12	1.304259
N11	C20	1.339912
N11	N14	1.292888
N12	C24	1.446566
N12	N14	1.299224
N13	C23	1.382562
N13	C22	1.369124
N13	H45	1.012109
N15	C25	1.326816
N15	C23	1.319082
N16	C26	1.330233
N16	C23	1.320188
C17	C18	1.387290
C18	C20	1.445619
C18	C19	1.399092
C19	H30	1.077864
C21	H32	1.085604
C21	H33	1.085420
C21	H34	1.083890
C24	H37	1.086200
C24	H35	1.086120
C24	H36	1.084245
C25	C27	1.389372
C26	C27	1.384581
C27	H38	1.079843
C28	H40	1.089507
C28	H39	1.089297
C28	H41	1.086159
C29	H43	1.089816
C29	H42	1.089797
C29	H44	1.086255

Solvation input


CPCM Dielectric	-0.04928604Eh
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	-1826.98893573	Eh
Nuclear Repulsion	3314.59401139	Eh
Electronic Energy	-5141.58294712	Eh
One Electron Energy	-9094.25153534	Eh
Two Electron Energy	3952.66858822	Eh
Potential Energy	-3647.56584592	Eh
Kinetic Energy	1820.57691020	Eh
Virial Ratio	2.00352197
Dispersion correction	-0.029087842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.75727	-7.77300	2.98427
y	-8.01230	5.30960	-2.70270
z	-3.42922	2.48396	-0.94526
μ [Debye]			10.51209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.98893573	Eh
Final Single Point Energy	-1827.01802357
CPCM Dielectric	-0.04928604	Eh
Nuclear Repulsion	3314.59401139	Eh
Dispersion correction	-0.029087842	Eh

Report data

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