imazosulfuron_CONF194_octanol

Title:	imazosulfuron_CONF194_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427213
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_CONF194_octanol
Cl	0.817022	0.463931	2.666267
S	1.488561	1.718055	-0.450949
O	1.124895	2.776950	0.463961
O	2.186184	2.022285	-1.679522
O	0.940081	-0.725052	-1.967158
O	-3.724183	2.040380	1.184348
O	-5.515319	-1.972663	-0.310682
N	3.442595	-0.246739	-0.052684
N	2.904285	-1.007753	1.986115
N	0.035064	0.981601	-0.781718
N	-1.256577	-0.828686	-1.445943
N	-2.479222	0.641528	-0.122892
N	-3.387669	-1.392786	-0.893616
C	2.374928	0.503422	0.403954
C	3.731073	-1.146553	0.951066
C	2.091162	-0.022736	1.650155
C	4.148609	-0.216857	-1.217580
C	4.787069	-2.052830	0.783569
C	5.171892	-1.093905	-1.386775
C	5.500345	-2.024516	-0.379386
C	-0.026068	-0.218572	-1.438248
C	-2.423100	-0.499554	-0.788261
C	-3.618858	0.913791	0.505586
C	-4.516442	-1.112031	-0.258227
C	-4.703578	0.054286	0.475329
C	-2.610955	2.928586	1.230876
C	-5.337139	-3.190435	-1.029219
H	3.865720	0.510022	-1.958586
H	5.001376	-2.750794	1.579931
H	-0.815370	1.314760	-0.305382
H	5.729089	-1.062912	-2.311139
H	6.318031	-2.714736	-0.532991
H	-1.280528	-1.712018	-1.938645
H	-5.627783	0.272887	0.989934
H	-1.752597	2.474584	1.727956
H	-2.940193	3.782221	1.817213
H	-2.324528	3.273863	0.237018
H	-6.270205	-3.736147	-0.916416
H	-4.522036	-3.786209	-0.618174
H	-5.151980	-3.011339	-2.088337

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	1.700812
S2	C14	1.729693
S2	N10	1.662656
S2	O3	1.445881
S2	O4	1.445208
O5	C21	1.212317
O6	C26	1.424904
O6	C23	1.319475
O7	C27	1.425136
O7	C24	1.319543
N8	C14	1.382452
N8	C15	1.378550
N8	C17	1.362473
N9	C15	1.331980
N9	C16	1.320718
N10	C21	1.369374
N10	H30	1.030111
N11	C22	1.379003
N11	C21	1.373481
N11	H33	1.011733
N12	C23	1.329617
N12	C22	1.322094
N13	C24	1.325395
N13	C22	1.318847
C14	C16	1.382166
C15	C18	1.401614
C17	C19	1.358289
C17	H28	1.075857
C18	C20	1.364562
C18	H29	1.080404
C19	C20	1.410231
C19	H31	1.079758
C20	H32	1.081022
C23	C25	1.384298
C24	C25	1.390475
C25	H34	1.080166
C26	H35	1.090864
C26	H37	1.090418
C26	H36	1.086684
C27	H39	1.090091
C27	H40	1.089995
C27	H38	1.086802

Solvation input


CPCM Dielectric	-0.03413457Eh
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	-2104.52778941	Eh
Nuclear Repulsion	2969.43738398	Eh
Electronic Energy	-5073.96517339	Eh
One Electron Energy	-8793.19058164	Eh
Two Electron Energy	3719.22540825	Eh
Potential Energy	-4202.60742298	Eh
Kinetic Energy	2098.07963357	Eh
Virial Ratio	2.00307336
Dispersion correction	-0.022387679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.21928	10.46351	-0.75576
y	-7.81336	5.92069	-1.89267
z	-8.04020	7.33490	-0.70530
μ [Debye]			5.48158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52778941	Eh
Final Single Point Energy	-2104.55017709
CPCM Dielectric	-0.03413457	Eh
Nuclear Repulsion	2969.43738398	Eh
Dispersion correction	-0.022387679	Eh

Report data

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