azimsulfuron_CONF11_water

Title:	azimsulfuron_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427276
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_CONF11_water
S	-1.993321	0.805418	-1.283435
O	-2.631105	2.015169	-1.751725
O	-1.873383	-0.328641	-2.173534
O	-1.023731	2.726301	0.699052
O	5.576403	1.167265	1.083956
O	3.104381	-1.014170	-2.182904
N	-3.827685	0.907264	0.782013
N	-0.443861	1.137950	-0.812467
N	-4.299424	0.202128	1.793634
N	-1.774150	-3.191219	1.132290
N	-0.441634	-1.820223	0.046312
N	-0.653517	-3.754712	0.773394
N	1.146123	2.120681	0.568166
N	0.151176	-2.965149	0.126753
N	3.357798	1.656532	0.827303
N	2.107361	0.535875	-0.830558
C	-2.800005	0.267599	0.179654
C	-2.603703	-0.926526	0.856316
C	-3.579851	-0.900226	1.856547
C	-1.621605	-1.968627	0.662710
C	-4.442225	2.189741	0.484064
C	-0.166023	2.040607	0.180163
C	2.248831	1.396759	0.160906
C	-0.334271	-5.135621	1.060393
C	4.429243	0.968873	0.457280
C	3.191468	-0.143119	-1.192314
C	4.414437	0.032656	-0.569694
C	5.630028	2.108348	2.154301
C	1.852884	-1.179447	-2.849259
H	-3.769678	-1.636882	2.620284
H	0.308703	0.498348	-1.106960
H	-5.007392	2.145845	-0.442919
H	-3.694284	2.972542	0.426789
H	-5.120624	2.407509	1.301657
H	-0.360541	-5.300305	2.133257
H	0.661750	-5.338215	0.683985
H	-1.051014	-5.787625	0.569645
H	5.295390	-0.519973	-0.861029
H	6.651864	2.074329	2.521397
H	4.950602	1.840122	2.962383
H	5.405471	3.118460	1.813527
H	1.514693	-0.249787	-3.307261
H	1.086409	-1.560574	-2.175027
H	2.031576	-1.912201	-3.631127
H	1.314843	2.776847	1.319143

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	1.755169
S1	N8	1.653244
S1	O3	1.446634
S1	O2	1.445532
O4	C22	1.214531
O5	C28	1.426237
O5	C25	1.322142
O6	C29	1.427442
O6	C26	1.321962
N7	C21	1.452990
N7	C17	1.352085
N7	N9	1.320277
N8	C22	1.370145
N8	H31	1.030616
N9	C19	1.317926
N10	C20	1.318524
N10	N12	1.304664
N11	C20	1.339516
N11	N14	1.291801
N12	C24	1.446097
N12	N14	1.299648
N13	C23	1.380539
N13	C22	1.370651
N13	H45	1.011428
N15	C25	1.325815
N15	C23	1.319612
N16	C26	1.329356
N16	C23	1.320657
C17	C18	1.386485
C18	C20	1.444982
C18	C19	1.397862
C19	H30	1.077957
C21	H32	1.086572
C21	H34	1.084484
C21	H33	1.084193
C24	H37	1.086123
C24	H35	1.085748
C24	H36	1.083875
C25	C27	1.389747
C26	C27	1.383548
C27	H38	1.079978
C28	H41	1.089440
C28	H40	1.089294
C28	H39	1.086308
C29	H42	1.090141
C29	H43	1.089647
C29	H44	1.086359

Solvation input


CPCM Dielectric	-0.04535106Eh
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	-1826.99230605	Eh
Nuclear Repulsion	3202.61936135	Eh
Electronic Energy	-5029.61166740	Eh
One Electron Energy	-8870.92066367	Eh
Two Electron Energy	3841.30899627	Eh
Potential Energy	-3647.56335084	Eh
Kinetic Energy	1820.57104479	Eh
Virial Ratio	2.00352706
Dispersion correction	-0.025342447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.45071	-7.11986	2.33085
y	-4.42629	2.51436	-1.91193
z	4.61295	-2.98641	1.62654
μ [Debye]			8.70689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99230605	Eh
Final Single Point Energy	-1827.01764849
CPCM Dielectric	-0.04535106	Eh
Nuclear Repulsion	3202.61936135	Eh
Dispersion correction	-0.025342447	Eh

Report data

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