metazosulfuron_CONF12_water

Title:	metazosulfuron_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429937
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18ClN7O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
metazosulfuron_CONF12_water
Cl	-3.929881	2.086715	1.063986
S	-1.123502	-1.888480	-1.518055
O	-1.463751	2.379555	-1.169671
O	1.023812	1.970584	-0.063625
O	-0.771300	-1.065568	-2.656800
O	-1.627510	-3.227256	-1.716402
O	-0.779913	-2.840675	1.218929
O	4.811109	0.548016	2.951917
O	3.769737	0.432000	-1.570969
N	-3.486223	-1.426927	-0.132084
N	-4.178194	-0.463066	0.451635
N	0.239886	-1.921892	-0.587375
N	0.002033	1.074125	0.121295
N	1.267382	-1.928852	1.494968
N	3.036627	-0.699440	2.227810
N	2.551384	-0.799195	-0.078182
C	-2.289864	-0.977849	-0.560511
C	-2.203404	0.362886	-0.238360
C	-0.511243	3.460307	-1.150855
C	-1.114783	1.318163	-0.442654
C	0.864922	2.835421	-1.179446
C	-3.423053	0.609431	0.392173
C	-0.760012	4.358656	0.041534
C	-4.075092	-2.753407	-0.218187
C	0.179469	-2.269798	0.738751
C	2.331180	-1.100038	1.187806
C	4.053016	0.109934	1.960495
C	3.544263	0.047796	-0.326229
C	4.362127	0.540487	0.676267
C	4.511658	0.141989	4.285530
C	2.951299	-0.089497	-2.616687
H	-0.677006	4.010804	-2.076858
H	1.646000	3.589994	-1.098225
H	1.011229	2.281119	-2.112625
H	-0.599270	3.849369	0.992028
H	-1.778419	4.744896	0.028261
H	-0.082098	5.211161	-0.001919
H	-5.008389	-2.719225	0.332245
H	-3.422353	-3.491443	0.236251
H	-4.281886	-3.020169	-1.250334
H	1.047497	-1.345682	-0.882497
H	1.178907	-2.164780	2.475575
H	5.179256	1.217404	0.474377
H	4.577055	-0.938985	4.403311
H	3.524102	0.480363	4.597342
H	5.263917	0.615138	4.910546
H	1.901133	0.166925	-2.480476
H	3.052206	-1.171139	-2.703675
H	3.310783	0.376007	-3.529915

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	C22	1.700169
S2	N12	1.651093
S2	O6	1.444191
S2	O5	1.448437
S2	C17	1.762538
O3	C20	1.332999
O3	C19	1.440712
O4	C21	1.420650
O4	N13	1.371811
O7	C25	1.215272
O8	C27	1.322701
O8	C30	1.425851
O9	C31	1.426649
O9	C28	1.322055
N10	N11	1.322339
N10	C24	1.453867
N10	C17	1.347774
N11	C22	1.313021
N12	H41	1.035061
N12	C25	1.372333
N13	C20	1.274704
N14	H42	1.012462
N14	C26	1.383093
N14	C25	1.368087
N15	C27	1.326495
N15	C26	1.318993
N16	C26	1.319743
N16	C28	1.328431
C17	C18	1.381603
C18	C20	1.462664
C18	C22	1.394955
C19	H32	1.089957
C19	C23	1.513509
C19	C21	1.511665
C21	H33	1.089064
C21	H34	1.095208
C23	H36	1.089271
C23	H35	1.090252
C23	H37	1.090055
C24	H40	1.085934
C24	H39	1.085025
C24	H38	1.084060
C27	C29	1.389305
C28	C29	1.384429
C29	H43	1.080128
C30	H44	1.089336
C30	H45	1.089491
C30	H46	1.086466
C31	H47	1.089566
C31	H48	1.089816
C31	H49	1.086236

Solvation input


CPCM Dielectric	-0.04857247Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-2350.80349391	Eh
Nuclear Repulsion	3922.39197050	Eh
Electronic Energy	-6273.19546441	Eh
One Electron Energy	-11032.87609774	Eh
Two Electron Energy	4759.68063333	Eh
Potential Energy	-4694.17762996	Eh
Kinetic Energy	2343.37413605	Eh
Virial Ratio	2.00317037
Dispersion correction	-0.033359509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.80609	-17.61979	2.18630
y	8.51692	-6.38226	2.13466
z	0.00744	0.10191	0.10935
μ [Debye]			7.77167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80349391	Eh
Final Single Point Energy	-2350.83685342
CPCM Dielectric	-0.04857247	Eh
Nuclear Repulsion	3922.3919705	Eh
Dispersion correction	-0.033359509	Eh

Report data

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