metazosulfuron_CONF51_water

Title:	metazosulfuron_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429915
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_CONF51_water
Cl	-3.986011	2.054248	1.146450
S	-1.147808	-1.826195	-1.553797
O	-1.535564	2.456866	-1.032793
O	0.992701	1.979592	-0.102261
O	-0.810611	-0.972882	-2.674639
O	-1.648600	-3.161931	-1.780520
O	-0.766950	-2.836350	1.156435
O	5.054148	0.202579	2.827866
O	3.806547	0.413331	-1.639107
N	-3.499815	-1.422952	-0.134592
N	-4.199022	-0.481829	0.475626
N	0.228566	-1.882809	-0.645080
N	-0.009190	1.052238	0.064907
N	1.297616	-1.961164	1.414210
N	3.169770	-0.884387	2.124611
N	2.567034	-0.807641	-0.154685
C	-2.311888	-0.949073	-0.561714
C	-2.239822	0.385036	-0.207413
C	-0.509541	3.439643	-1.281290
C	-1.157233	1.349679	-0.402145
C	0.527652	3.317802	-0.192006
C	-3.458276	0.601775	0.436411
C	-1.162110	4.797564	-1.315443
C	-4.076131	-2.753318	-0.246624
C	0.189543	-2.264205	0.672058
C	2.391541	-1.176890	1.100303
C	4.222044	-0.124229	1.853354
C	3.605318	-0.017157	-0.405415
C	4.498579	0.362930	0.581640
C	4.799181	-0.276670	4.146990
C	2.867874	0.064717	-2.656179
H	-0.058260	3.205452	-2.249403
H	0.112446	3.637677	0.770882
H	1.397363	3.932450	-0.419119
H	-1.613049	5.046900	-0.354597
H	-1.931110	4.845144	-2.085518
H	-0.414739	5.555360	-1.548494
H	-3.407106	-3.496655	0.174223
H	-4.300825	-2.993519	-1.281825
H	-4.998529	-2.744217	0.323052
H	1.025469	-1.290065	-0.934927
H	1.234125	-2.239486	2.385512
H	5.349952	0.995743	0.378009
H	5.608034	0.111056	4.760010
H	4.808563	-1.365247	4.189823
H	3.849711	0.092119	4.533711
H	2.807264	-1.013870	-2.798819
H	3.241429	0.523422	-3.567430
H	1.876487	0.462745	-2.440647

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	1.700687
S2	O6	1.444433
S2	O5	1.448493
S2	C17	1.763138
S2	N12	1.650266
O3	C20	1.329178
O3	C19	1.442333
O4	C21	1.419553
O4	N13	1.375397
O7	C25	1.215257
O8	C27	1.322450
O8	C30	1.426456
O9	C31	1.427261
O9	C28	1.322047
N10	N11	1.321730
N10	C24	1.454154
N10	C17	1.348394
N11	C22	1.313179
N12	C25	1.371801
N12	H41	1.034607
N13	C20	1.274602
N14	C25	1.367644
N14	H42	1.012384
N14	C26	1.382134
N15	C27	1.326160
N15	C26	1.319244
N16	C28	1.328821
N16	C26	1.319901
C17	C18	1.382234
C18	C22	1.395032
C18	C20	1.463030
C19	H32	1.093500
C19	C23	1.506971
C19	C21	1.509024
C21	H34	1.088931
C21	H33	1.096298
C23	H36	1.089330
C23	H37	1.089555
C23	H35	1.090293
C24	H39	1.086198
C24	H40	1.084173
C24	H38	1.085015
C27	C29	1.389623
C28	C29	1.384435
C29	H43	1.080164
C30	H45	1.089460
C30	H46	1.089519
C30	H44	1.086447
C31	H49	1.089830
C31	H48	1.086431
C31	H47	1.089665

Solvation input


CPCM Dielectric	-0.04758723Eh
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	-2350.80454904	Eh
Nuclear Repulsion	3886.46480607	Eh
Electronic Energy	-6237.26935512	Eh
One Electron Energy	-10961.27146529	Eh
Two Electron Energy	4724.00211017	Eh
Potential Energy	-4694.17664964	Eh
Kinetic Energy	2343.37210059	Eh
Virial Ratio	2.00317169
Dispersion correction	-0.031663130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.80761	-16.77839	2.02922
y	10.05096	-7.69463	2.35633
z	-1.71550	2.22170	0.50619
μ [Debye]			8.00818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80454904	Eh
Final Single Point Energy	-2350.83621217
CPCM Dielectric	-0.04758723	Eh
Nuclear Repulsion	3886.46480607	Eh
Dispersion correction	-0.031663130	Eh

Report data

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