imazosulfuron_CONF208_water

Title:	imazosulfuron_CONF208_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427184
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_CONF208_water
Cl	1.099432	-2.345329	-2.125913
S	1.178123	-1.335919	1.158105
O	0.626813	-2.664267	0.997715
O	1.726488	-0.938210	2.438054
O	1.184588	1.538265	0.724011
O	-5.348298	2.971503	-0.422441
O	-4.193307	-1.501331	0.468697
N	3.535510	-0.325523	0.057924
N	3.388887	-1.029404	-2.067029
N	-0.084347	-0.336281	0.739330
N	-1.023379	1.745319	0.304409
N	-3.175954	2.363694	-0.066990
N	-2.660523	0.098360	0.365633
C	2.368578	-1.059233	-0.059903
C	4.120765	-0.341852	-1.188756
C	2.339831	-1.453524	-1.384397
C	4.090953	0.345790	1.105288
C	5.333931	0.328071	-1.390255
C	5.265777	1.000722	0.916472
C	5.900615	0.994553	-0.342100
C	0.094251	1.012655	0.607794
C	-2.345559	1.365418	0.198267
C	-4.452133	2.037776	-0.159216
C	-3.956317	-0.213997	0.276810
C	-4.923652	0.735169	0.011870
C	-4.913798	4.317412	-0.609167
C	-5.539897	-1.960020	0.420977
H	3.576466	0.324408	2.049090
H	5.785741	0.302178	-2.370989
H	-1.036551	-0.720282	0.657238
H	5.701861	1.526719	1.752265
H	6.834919	1.521213	-0.473756
H	-0.849577	2.734070	0.181123
H	-5.976755	0.513086	-0.066368
H	-4.244106	4.408365	-1.463602
H	-4.420762	4.708493	0.279821
H	-5.816148	4.891450	-0.799368
H	-5.502586	-3.027749	0.615864
H	-5.984341	-1.793293	-0.561204
H	-6.151735	-1.480146	1.186132

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	1.698161
S2	C14	1.725480
S2	N10	1.663875
S2	O4	1.448153
S2	O3	1.447127
O5	C21	1.215980
O6	C26	1.426579
O6	C23	1.320699
O7	C27	1.423368
O7	C24	1.322956
N8	C14	1.383454
N8	C15	1.377317
N8	C17	1.362406
N9	C15	1.334068
N9	C16	1.321508
N10	C21	1.367051
N10	H30	1.029994
N11	C22	1.379765
N11	C21	1.370378
N11	H33	1.011452
N12	C22	1.325320
N12	C23	1.320364
N13	C24	1.335866
N13	C22	1.316302
C14	C16	1.382236
C15	C18	1.400418
C17	C19	1.358234
C17	H28	1.075135
C18	C20	1.365268
C18	H29	1.080112
C19	C20	1.409631
C19	H31	1.079533
C20	H32	1.080568
C23	C25	1.395846
C24	C25	1.380886
C25	H34	1.079105
C26	H35	1.089412
C26	H36	1.089187
C26	H37	1.086247
C27	H40	1.090911
C27	H39	1.090875
C27	H38	1.086010

Solvation input


CPCM Dielectric	-0.04693799Eh
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	-2104.52611227	Eh
Nuclear Repulsion	2904.27134257	Eh
Electronic Energy	-5008.79745484	Eh
One Electron Energy	-8664.05026267	Eh
Two Electron Energy	3655.25280783	Eh
Potential Energy	-4202.57602404	Eh
Kinetic Energy	2098.04991176	Eh
Virial Ratio	2.00308677
Dispersion correction	-0.020143027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.63912	16.42556	-2.21356
y	16.26237	-13.50699	2.75538
z	3.76309	-4.09385	-0.33076
μ [Debye]			9.02296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52611227	Eh
Final Single Point Energy	-2104.5462553
CPCM Dielectric	-0.04693799	Eh
Nuclear Repulsion	2904.27134257	Eh
Dispersion correction	-0.020143027	Eh

Report data

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