imazosulfuron_CONF189_water

Title:	imazosulfuron_CONF189_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427198
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_CONF189_water
Cl	0.685145	1.104030	-2.348387
S	1.475006	1.494149	0.948780
O	2.194742	1.447111	2.202625
O	1.125131	2.772533	0.367539
O	0.915600	-1.262121	1.719931
O	-3.700419	2.295382	-0.582465
O	-5.557535	-1.942620	-0.215378
N	3.420235	-0.271470	-0.023993
N	2.824766	-0.441535	-2.180873
N	0.011094	0.720790	1.096641
N	-1.276798	-1.210836	1.174416
N	-2.477559	0.577351	0.300879
N	-3.413820	-1.580070	0.490950
C	2.322720	0.545879	-0.220443
C	3.689815	-0.843105	-1.248519
C	2.004924	0.383806	-1.554698
C	4.151726	-0.568387	1.086767
C	4.765508	-1.731287	-1.372451
C	5.191975	-1.434029	0.974732
C	5.510263	-2.022631	-0.266314
C	-0.051726	-0.622835	1.358744
C	-2.439377	-0.702041	0.630802
C	-3.612259	1.024552	-0.228764
C	-4.538912	-1.119086	-0.038492
C	-4.708838	0.204788	-0.426326
C	-2.569726	3.144682	-0.399823
C	-5.412029	-3.313874	0.149308
H	3.877971	-0.095348	2.012937
H	4.971235	-2.166836	-2.339128
H	-0.832451	1.168353	0.707214
H	5.768520	-1.663114	1.858027
H	6.343421	-2.707059	-0.336987
H	-1.300908	-2.198250	1.393156
H	-5.630436	0.567637	-0.856710
H	-2.288077	3.221997	0.650368
H	-2.877412	4.124162	-0.753971
H	-1.715994	2.811257	-0.990932
H	-4.612405	-3.796574	-0.411267
H	-6.358113	-3.784900	-0.101891
H	-5.226840	-3.429371	1.216500

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	1.700142
S2	C14	1.727691
S2	N10	1.662223
S2	O4	1.447245
S2	O3	1.446499
O5	C21	1.214439
O6	C26	1.425881
O6	C23	1.322076
O7	C27	1.426361
O7	C24	1.321775
N8	C14	1.382458
N8	C15	1.378007
N8	C17	1.362728
N9	C15	1.333736
N9	C16	1.321145
N10	C21	1.370391
N10	H30	1.031278
N11	C22	1.380572
N11	C21	1.371322
N11	H33	1.011640
N12	C23	1.329682
N12	C22	1.321798
N13	C24	1.326140
N13	C22	1.319103
C14	C16	1.381122
C15	C18	1.400479
C17	C19	1.357942
C17	H28	1.075406
C18	C20	1.364947
C18	H29	1.080042
C19	C20	1.409948
C19	H31	1.079395
C20	H32	1.080550
C23	C25	1.383304
C24	C25	1.389940
C25	H34	1.079923
C26	H37	1.090615
C26	H35	1.090048
C26	H36	1.086035
C27	H38	1.089331
C27	H40	1.089281
C27	H39	1.086297

Solvation input


CPCM Dielectric	-0.04093869Eh
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	-2104.52477952	Eh
Nuclear Repulsion	2975.22414311	Eh
Electronic Energy	-5079.74892263	Eh
One Electron Energy	-8804.86177831	Eh
Two Electron Energy	3725.11285568	Eh
Potential Energy	-4202.59288680	Eh
Kinetic Energy	2098.06810728	Eh
Virial Ratio	2.00307744
Dispersion correction	-0.022594314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.84672	10.09702	-0.74970
y	-9.37864	7.27981	-2.09883
z	5.14319	-5.08912	0.05407
μ [Debye]			5.66658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52477952	Eh
Final Single Point Energy	-2104.54737383
CPCM Dielectric	-0.04093869	Eh
Nuclear Repulsion	2975.22414311	Eh
Dispersion correction	-0.022594314	Eh

Report data

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