imazosulfuron_CONF200_water

Title:	imazosulfuron_CONF200_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427189
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_CONF200_water
Cl	3.725249	2.759691	-0.365491
S	1.296303	0.857966	1.365653
O	1.156251	-0.041375	2.497357
O	1.431660	2.278391	1.583270
O	0.523864	1.846511	-1.299797
O	-6.007191	0.016048	-1.566791
O	-3.562638	-1.502935	2.075019
N	2.893706	-0.971900	0.084976
N	4.399513	0.295276	-0.981575
N	-0.055662	0.530722	0.457059
N	-1.557229	0.966549	-1.260621
N	-3.773889	0.484443	-1.426600
N	-2.538013	-0.296412	0.425559
C	2.613023	0.349987	0.383580
C	3.992880	-0.950837	-0.743046
C	3.563559	1.074210	-0.312608
C	2.288893	-2.135649	0.456750
C	4.525888	-2.159729	-1.208159
C	2.794519	-3.311347	0.003251
C	3.929124	-3.329539	-0.834814
C	-0.305046	1.167532	-0.732191
C	-2.667624	0.352480	-0.719221
C	-4.859989	-0.079668	-0.916640
C	-3.637095	-0.852110	0.926583
C	-4.861328	-0.775022	0.286988
C	-6.046685	0.721608	-2.805521
C	-2.307016	-1.579067	2.746414
H	1.431727	-2.082395	1.106811
H	5.393356	-2.132845	-1.851113
H	-0.831688	0.000323	0.882986
H	2.312724	-4.230310	0.300894
H	4.322836	-4.274449	-1.180960
H	-1.715046	1.438208	-2.141254
H	-5.754293	-1.226105	0.693580
H	-5.762055	1.766020	-2.684051
H	-7.079536	0.669874	-3.138089
H	-5.406307	0.257101	-3.554382
H	-1.560407	-2.100476	2.146713
H	-2.491484	-2.151981	3.650483
H	-1.939384	-0.591616	3.026525

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	1.694044
S2	C14	1.719378
S2	N10	1.661458
S2	O3	1.452303
S2	O4	1.443359
O5	C21	1.212551
O6	C26	1.426123
O6	C23	1.322093
O7	C27	1.425887
O7	C24	1.322128
N8	C14	1.383955
N8	C15	1.376317
N8	C17	1.363204
N9	C15	1.332308
N9	C16	1.324037
N10	C21	1.371873
N10	H30	1.031966
N11	C22	1.379555
N11	C21	1.373898
N11	H33	1.011377
N12	C23	1.325856
N12	C22	1.319705
N13	C24	1.329589
N13	C22	1.322264
C14	C16	1.383002
C15	C18	1.400660
C17	C19	1.357787
C17	H28	1.077102
C18	C20	1.365273
C18	H29	1.080099
C19	C20	1.410678
C19	H31	1.079449
C20	H32	1.080593
C23	C25	1.390050
C24	C25	1.383391
C25	H34	1.079898
C26	H37	1.089332
C26	H35	1.089296
C26	H36	1.086305
C27	H38	1.090382
C27	H40	1.090264
C27	H39	1.086094

Solvation input


CPCM Dielectric	-0.04956192Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2104.52456282	Eh
Nuclear Repulsion	2928.56001269	Eh
Electronic Energy	-5033.08457551	Eh
One Electron Energy	-8711.18965092	Eh
Two Electron Energy	3678.10507541	Eh
Potential Energy	-4202.58260533	Eh
Kinetic Energy	2098.05804251	Eh
Virial Ratio	2.00308215
Dispersion correction	-0.021440580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.84417	21.22592	-2.61825
y	-18.17965	14.10799	-4.07165
z	-2.11894	1.18143	-0.93750
μ [Debye]			12.53303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52456282	Eh
Final Single Point Energy	-2104.5460034
CPCM Dielectric	-0.04956192	Eh
Nuclear Repulsion	2928.56001269	Eh
Dispersion correction	-0.021440580	Eh

Report data

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