metazosulfuron_CONF27_water

Title:	metazosulfuron_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429927
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_CONF27_water
Cl	-3.957278	1.721952	-2.200532
S	-1.348716	-1.428437	1.503565
O	-2.039986	2.710969	0.179495
O	0.684218	2.329333	0.195458
O	-1.845478	-2.720697	1.914539
O	-1.201897	-0.368735	2.478329
O	-0.550755	-2.891869	-0.887471
O	3.708643	0.672948	2.045505
O	5.764243	-0.622579	-1.907847
N	-3.414555	-1.479103	-0.351497
N	-4.064686	-0.708982	-1.206962
N	0.150278	-1.585812	0.827035
N	-0.180529	1.310493	-0.115066
N	1.557921	-2.095899	-0.950659
N	2.613438	-0.699800	0.578766
N	3.653669	-1.363514	-1.433253
C	-2.377000	-0.822737	0.205279
C	-2.355240	0.454399	-0.324758
C	-1.170307	3.855996	0.231667
C	-1.431150	1.551680	-0.062085
C	0.106203	3.414046	0.907296
C	-3.444369	0.448440	-1.198474
C	-1.887282	4.952444	0.974409
C	-3.895762	-2.834079	-0.138767
C	0.329315	-2.235086	-0.365583
C	2.653902	-1.345047	-0.572855
C	3.689489	0.011525	0.901661
C	4.721120	-0.652466	-1.095965
C	4.805075	0.075406	0.084449
C	2.582216	0.586595	2.916539
C	5.717946	-1.362166	-3.125552
H	-0.956331	4.165421	-0.796005
H	-0.094480	3.122942	1.945229
H	0.848353	4.211240	0.904940
H	-2.828232	5.203584	0.485563
H	-1.269794	5.849776	0.984045
H	-2.094656	4.668514	2.006578
H	-4.661693	-3.015666	-0.883744
H	-4.330707	-2.940205	0.850553
H	-3.096032	-3.553695	-0.272987
H	0.895261	-0.943775	1.139381
H	1.653640	-2.579044	-1.835315
H	5.681770	0.648064	0.349296
H	2.389414	-0.440501	3.226178
H	1.686433	1.004994	2.458390
H	2.842333	1.178137	3.789944
H	5.595385	-2.429657	-2.944802
H	6.676287	-1.191105	-3.608138
H	4.920614	-1.012154	-3.780419

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	1.699714
S2	O5	1.444163
S2	O6	1.447304
S2	C17	1.763459
S2	N12	1.652103
O3	C19	1.438802
O3	C20	1.331538
O4	C21	1.420358
O4	N13	1.371950
O7	C25	1.215835
O8	C30	1.426532
O8	C27	1.321449
O9	C28	1.322177
O9	C31	1.425461
N10	C24	1.453539
N10	N11	1.321960
N10	C17	1.348086
N11	C22	1.313199
N12	H41	1.031878
N12	C25	1.369653
N13	C20	1.274767
N14	C26	1.381191
N14	C25	1.367903
N14	H42	1.012525
N15	C26	1.320686
N15	C27	1.329711
N16	C28	1.326199
N16	C26	1.319151
C17	C18	1.382928
C18	C20	1.458412
C18	C22	1.396287
C19	C21	1.510388
C19	C23	1.505961
C19	H32	1.094367
C21	H34	1.089179
C21	H33	1.096504
C23	H36	1.089307
C23	H35	1.089692
C23	H37	1.090410
C24	H39	1.085907
C24	H38	1.083797
C24	H40	1.084173
C27	C29	1.384358
C28	C29	1.389325
C29	H43	1.080127
C30	H46	1.086471
C30	H45	1.089672
C30	H44	1.089943
C31	H47	1.089600
C31	H48	1.086540
C31	H49	1.089540

Solvation input


CPCM Dielectric	-0.04755608Eh
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	-2350.80544502	Eh
Nuclear Repulsion	3837.41898042	Eh
Electronic Energy	-6188.22442543	Eh
One Electron Energy	-10863.21532056	Eh
Two Electron Energy	4674.99089513	Eh
Potential Energy	-4694.18329950	Eh
Kinetic Energy	2343.37785449	Eh
Virial Ratio	2.00316961
Dispersion correction	-0.030425591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.29594	-16.24166	2.05428
y	9.10141	-7.17574	1.92567
z	6.94154	-7.14291	-0.20136
μ [Debye]			7.17527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80544502	Eh
Final Single Point Energy	-2350.83587061
CPCM Dielectric	-0.04755608	Eh
Nuclear Repulsion	3837.41898042	Eh
Dispersion correction	-0.030425591	Eh

Report data

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