azimsulfuron_CONF19_water

Title:	azimsulfuron_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427268
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_CONF19_water
S	-2.031755	0.994009	1.409986
O	-1.885304	-0.053558	2.396204
O	-2.717861	2.215025	1.763989
O	-1.129366	2.782489	-0.710080
O	5.154469	0.485916	-1.755189
O	3.084985	-0.883042	2.166129
N	-3.874778	0.813716	-0.644700
N	-0.487465	1.342712	0.922708
N	-4.266513	0.030607	-1.633196
N	-1.362533	-3.028071	-0.948467
N	-0.283739	-1.565643	0.287262
N	-0.210762	-3.473967	-0.527234
N	1.013715	2.079034	-0.695665
N	0.447699	-2.627500	0.207228
N	3.083913	1.298317	-1.223815
N	2.046002	0.613115	0.781826
C	-2.790957	0.303872	-0.018277
C	-2.471716	-0.888247	-0.651623
C	-3.439069	-0.994510	-1.655866
C	-1.390420	-1.818129	-0.423398
C	-4.608000	2.042931	-0.399061
C	-0.258685	2.114798	-0.189688
C	2.093202	1.286974	-0.351655
C	0.284993	-4.796032	-0.838439
C	4.122966	0.529168	-0.928594
C	3.085791	-0.168269	1.054300
C	4.185267	-0.254110	0.217397
C	5.118199	1.262321	-2.950672
C	1.983709	-0.769102	3.065749
H	-3.549722	-1.774209	-2.391812
H	0.260624	0.694943	1.209816
H	-3.951482	2.904222	-0.465824
H	-5.097516	2.020875	0.569977
H	-5.364036	2.113939	-1.172829
H	1.273432	-4.898901	-0.405298
H	0.342177	-4.919341	-1.915801
H	-0.379581	-5.544967	-0.417256
H	5.033966	-0.883203	0.441636
H	6.055647	1.057666	-3.460007
H	5.052375	2.328545	-2.737250
H	4.289762	0.970996	-3.595332
H	1.050550	-1.095831	2.608164
H	1.873611	0.248866	3.439176
H	2.216878	-1.427748	3.897530
H	1.134494	2.622353	-1.540437

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	1.758582
S1	N8	1.656462
S1	O2	1.446192
S1	O3	1.444624
O4	C22	1.214374
O5	C28	1.425938
O5	C25	1.322546
O6	C29	1.426572
O6	C26	1.321766
N7	C21	1.452213
N7	C17	1.351671
N7	N9	1.320545
N8	C22	1.373274
N8	H31	1.030375
N9	C19	1.317590
N10	C20	1.319255
N10	N12	1.304928
N11	C20	1.339227
N11	N14	1.291877
N12	C24	1.445848
N12	N14	1.299812
N13	C23	1.382387
N13	C22	1.369779
N13	H45	1.011644
N15	C25	1.326038
N15	C23	1.319962
N16	C26	1.328896
N16	C23	1.319505
C17	C18	1.387152
C18	C20	1.444288
C18	C19	1.398416
C19	H30	1.077864
C21	H33	1.085885
C21	H32	1.085032
C21	H34	1.084135
C24	H37	1.086258
C24	H36	1.085902
C24	H35	1.084069
C25	C27	1.389497
C26	C27	1.384421
C27	H38	1.079968
C28	H41	1.089387
C28	H40	1.089365
C28	H39	1.086331
C29	H43	1.089875
C29	H42	1.089459
C29	H44	1.086297

Solvation input


CPCM Dielectric	-0.04608528Eh
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	-1826.99090017	Eh
Nuclear Repulsion	3244.75457559	Eh
Electronic Energy	-5071.74547576	Eh
One Electron Energy	-8955.11365677	Eh
Two Electron Energy	3883.36818100	Eh
Potential Energy	-3647.56475104	Eh
Kinetic Energy	1820.57385088	Eh
Virial Ratio	2.00352474
Dispersion correction	-0.026327949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.61867	-7.15700	2.46167
y	-5.57573	3.39201	-2.18373
z	-5.69429	3.88095	-1.81334
μ [Debye]			9.55008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99090017	Eh
Final Single Point Energy	-1827.01722812
CPCM Dielectric	-0.04608528	Eh
Nuclear Repulsion	3244.75457559	Eh
Dispersion correction	-0.026327949	Eh

Report data

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