imazosulfuron_CONF186_octanol

Title:	imazosulfuron_CONF186_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427221
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13ClN6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
imazosulfuron_CONF186_octanol
Cl	0.711698	0.804611	-2.522107
S	1.455512	1.530812	0.738799
O	2.162376	1.604350	1.998081
O	1.095619	2.742607	0.035833
O	0.895483	-1.168026	1.742806
O	-5.655815	-1.896841	0.113567
O	-3.756316	2.264642	-0.676874
N	3.420665	-0.307738	-0.030316
N	2.839430	-0.722087	-2.156230
N	0.001383	0.754043	0.937454
N	-1.312789	-1.130562	1.254969
N	-3.483046	-1.512780	0.693596
N	-2.524492	0.602061	0.287720
C	2.329492	0.486844	-0.326848
C	3.696563	-1.017490	-1.179768
C	2.020466	0.174478	-1.637206
C	4.158366	-0.459405	1.105230
C	4.774590	-1.913098	-1.195155
C	5.203921	-1.326293	1.097205
C	5.521809	-2.063500	-0.062641
C	-0.070307	-0.550897	1.346845
C	-2.488599	-0.646902	0.720393
C	-4.623678	-1.077255	0.177268
C	-3.674156	1.026851	-0.227538
C	-4.791362	0.213849	-0.311125
C	-5.502551	-3.234994	0.579616
C	-2.606462	3.103815	-0.606587
H	3.882130	0.123858	1.966412
H	4.980335	-2.459756	-2.104423
H	-0.855436	1.183820	0.556932
H	5.786289	-1.439188	1.999892
H	6.358476	-2.747854	-0.050038
H	-1.348397	-2.094006	1.562491
H	-5.725439	0.557546	-0.731028
H	-4.735327	-3.771181	0.020823
H	-6.464229	-3.713987	0.415309
H	-5.262179	-3.268050	1.642363
H	-2.280521	3.259001	0.422532
H	-2.913094	4.058730	-1.024889
H	-1.781817	2.710061	-1.202464

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.700879
S2	C14	1.728963
S2	N10	1.660520
S2	O4	1.446420
S2	O3	1.445979
O5	C21	1.212594
O6	C26	1.425253
O6	C23	1.319502
O7	C27	1.425242
O7	C24	1.319386
N8	C14	1.382010
N8	C15	1.378807
N8	C17	1.362597
N9	C15	1.332448
N9	C16	1.320574
N10	C21	1.369529
N10	H30	1.031331
N11	C22	1.379213
N11	C21	1.374123
N11	H33	1.011960
N12	C23	1.325639
N12	C22	1.318858
N13	C24	1.329536
N13	C22	1.322272
C14	C16	1.382066
C15	C18	1.401604
C17	C19	1.358214
C17	H28	1.076168
C18	C20	1.365117
C18	H29	1.080710
C19	C20	1.410592
C19	H31	1.080158
C20	H32	1.080977
C23	C25	1.390538
C24	C25	1.384236
C25	H34	1.080253
C26	H35	1.090128
C26	H37	1.090093
C26	H36	1.086856
C27	H40	1.090940
C27	H38	1.090599
C27	H39	1.086675

Solvation input


CPCM Dielectric	-0.03426492Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2104.52796369	Eh
Nuclear Repulsion	2968.53517026	Eh
Electronic Energy	-5073.06313395	Eh
One Electron Energy	-8791.40328950	Eh
Two Electron Energy	3718.34015555	Eh
Potential Energy	-4202.59714896	Eh
Kinetic Energy	2098.06918527	Eh
Virial Ratio	2.00307844
Dispersion correction	-0.022418689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.06218	10.31528	-0.74690
y	-8.39423	6.51010	-1.88412
z	6.76168	-6.38845	0.37323
μ [Debye]			5.23826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52796369	Eh
Final Single Point Energy	-2104.55038238
CPCM Dielectric	-0.03426492	Eh
Nuclear Repulsion	2968.53517026	Eh
Dispersion correction	-0.022418689	Eh

Report data

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