azimsulfuron_CONF16_octanol

Title:	azimsulfuron_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427310
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_CONF16_octanol
S	-2.029528	1.002464	1.442574
O	-1.883813	-0.029222	2.442984
O	-2.696429	2.236546	1.780838
O	-1.130432	2.772555	-0.701336
O	5.170877	0.549454	-1.750107
O	3.059980	-0.985623	2.086766
N	-3.868770	0.834097	-0.616354
N	-0.488277	1.315511	0.916959
N	-4.258598	0.063017	-1.614291
N	-1.346253	-2.988519	-1.016295
N	-0.374748	-1.653495	0.432304
N	-0.232015	-3.478305	-0.547625
N	1.017018	2.082003	-0.680877
N	0.362583	-2.706318	0.312951
N	3.098975	1.334743	-1.204704
N	2.028576	0.551161	0.745212
C	-2.804454	0.304069	0.024364
C	-2.491564	-0.887578	-0.613621
C	-3.447171	-0.973672	-1.632980
C	-1.421937	-1.832172	-0.385383
C	-4.586552	2.071266	-0.375520
C	-0.261528	2.105999	-0.181259
C	2.092827	1.282344	-0.352250
C	0.284352	-4.769274	-0.936265
C	4.132968	0.551487	-0.933628
C	3.070361	-0.232864	1.004209
C	4.180853	-0.282689	0.177158
C	5.137768	1.381345	-2.905938
C	1.981415	-0.864764	3.011720
H	-3.558481	-1.749380	-2.374158
H	0.267123	0.680972	1.216443
H	-5.079346	2.056928	0.592661
H	-5.338555	2.150095	-1.153381
H	-3.917962	2.924102	-0.438855
H	-0.390043	-5.552238	-0.598404
H	1.257782	-4.899660	-0.475463
H	0.382260	-4.807685	-2.017305
H	5.028913	-0.918095	0.386762
H	5.075753	2.437440	-2.642509
H	4.306650	1.126776	-3.563953
H	6.074233	1.197538	-3.426252
H	1.908468	0.147535	3.411340
H	2.215667	-1.548283	3.823735
H	1.028372	-1.154493	2.570926
H	1.146858	2.646089	-1.510748

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	1.760564
S1	N8	1.658229
S1	O2	1.444448
S1	O3	1.442961
O4	C22	1.212341
O5	C28	1.424459
O5	C25	1.320567
O6	C29	1.425991
O6	C26	1.318591
N7	C21	1.450448
N7	C17	1.350636
N7	N9	1.320003
N8	C22	1.371995
N8	H31	1.030999
N9	C19	1.316620
N10	C20	1.319438
N10	N12	1.304250
N11	C20	1.340575
N11	N14	1.290867
N12	C24	1.443702
N12	N14	1.300039
N13	C23	1.380150
N13	C22	1.372907
N13	H45	1.011799
N15	C25	1.325184
N15	C23	1.319757
N16	C26	1.329320
N16	C23	1.320295
C17	C18	1.387425
C18	C20	1.445148
C18	C19	1.399889
C19	H30	1.078637
C21	H32	1.086474
C21	H34	1.085520
C21	H33	1.084800
C24	H35	1.087194
C24	H37	1.086144
C24	H36	1.084853
C25	C27	1.389960
C26	C27	1.385528
C27	H38	1.080222
C28	H39	1.090219
C28	H40	1.090205
C28	H41	1.086958
C29	H42	1.090764
C29	H44	1.089281
C29	H43	1.086941

Solvation input


CPCM Dielectric	-0.03896988Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1826.98880636	Eh
Nuclear Repulsion	3243.79673290	Eh
Electronic Energy	-5070.78553925	Eh
One Electron Energy	-8953.02493181	Eh
Two Electron Energy	3882.23939256	Eh
Potential Energy	-3647.57868607	Eh
Kinetic Energy	1820.58987972	Eh
Virial Ratio	2.00351475
Dispersion correction	-0.026274702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.86185	-7.46045	2.40140
y	-5.23312	3.24377	-1.98935
z	-6.05588	4.26964	-1.78624
μ [Debye]			9.13452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.98880636	Eh
Final Single Point Energy	-1827.01508106
CPCM Dielectric	-0.03896988	Eh
Nuclear Repulsion	3243.7967329	Eh
Dispersion correction	-0.026274702	Eh

Report data

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