metazosulfuron_CONF24_water

Title:	metazosulfuron_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429929
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_CONF24_water
Cl	-3.895300	1.609166	-2.382973
S	-1.377141	-1.285124	1.586658
O	-1.993982	2.764643	-0.112305
O	0.716142	2.351347	0.083246
O	-1.913293	-2.527527	2.091935
O	-1.216093	-0.153860	2.475264
O	-0.572743	-2.962408	-0.668470
O	5.762671	-0.799876	-1.794940
O	3.688325	0.750982	2.056223
N	-3.418730	-1.443396	-0.284175
N	-4.045876	-0.732726	-1.205516
N	0.126394	-1.535133	0.948970
N	-0.150081	1.314790	-0.162910
N	1.553229	-2.213459	-0.754549
N	3.653913	-1.517101	-1.276906
N	2.605714	-0.721294	0.681640
C	-2.377045	-0.761058	0.232605
C	-2.329978	0.472514	-0.392751
C	-1.107975	3.898291	-0.113158
C	-1.397357	1.577466	-0.200444
C	0.121749	3.501234	0.667998
C	-3.408310	0.413023	-1.278311
C	-1.844347	5.065865	0.489275
C	-3.924830	-2.771106	0.024955
C	0.310881	-2.282465	-0.184138
C	2.649776	-1.441153	-0.424471
C	4.717654	-0.780270	-0.985173
C	3.677689	0.013829	0.959792
C	4.795670	0.026412	0.143605
C	5.726073	-1.625952	-2.956105
C	2.565565	0.701692	2.935132
H	-0.832734	4.112892	-1.150363
H	-0.140129	3.304927	1.714644
H	0.877042	4.285353	0.637413
H	-2.116472	4.875321	1.527830
H	-2.749997	5.289334	-0.074064
H	-1.209843	5.950972	0.459279
H	-3.142686	-3.515650	-0.075484
H	-4.708399	-2.982158	-0.693801
H	-4.344923	-2.803097	1.025726
H	0.883157	-0.888283	1.222827
H	1.652378	-2.761059	-1.600407
H	5.669344	0.619519	0.370796
H	4.925534	-1.332892	-3.634606
H	5.615241	-2.678859	-2.698552
H	6.682914	-1.479143	-3.449494
H	1.661980	1.076090	2.454543
H	2.818078	1.351102	3.768715
H	2.390282	-0.306951	3.309069

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	1.699469
S2	O5	1.444413
S2	O6	1.447520
S2	C17	1.762927
S2	N12	1.652201
O3	C19	1.438807
O3	C20	1.331585
O4	C21	1.420380
O4	N13	1.373093
O7	C25	1.215603
O8	C27	1.322183
O8	C30	1.425498
O9	C28	1.321238
O9	C31	1.426710
N10	C24	1.454136
N10	N11	1.321829
N10	C17	1.348241
N11	C22	1.313214
N12	H41	1.032523
N12	C25	1.369845
N13	C20	1.275188
N14	C26	1.381240
N14	C25	1.368780
N14	H42	1.012508
N15	C27	1.326489
N15	C26	1.319358
N16	C28	1.329250
N16	C26	1.320462
C17	C18	1.383830
C18	C20	1.458658
C18	C22	1.396623
C19	C21	1.509993
C19	H32	1.094352
C19	C23	1.506120
C21	H34	1.089149
C21	H33	1.096624
C23	H37	1.089454
C23	H36	1.089721
C23	H35	1.090392
C24	H40	1.085838
C24	H39	1.084036
C24	H38	1.084520
C27	C29	1.389591
C28	C29	1.384269
C29	H43	1.080138
C30	H46	1.086522
C30	H45	1.089601
C30	H44	1.089546
C31	H48	1.086442
C31	H47	1.089773
C31	H49	1.089915

Solvation input


CPCM Dielectric	-0.04730376Eh
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	-2350.80523195	Eh
Nuclear Repulsion	3835.33467334	Eh
Electronic Energy	-6186.13990528	Eh
One Electron Energy	-10859.09588940	Eh
Two Electron Energy	4672.95598411	Eh
Potential Energy	-4694.17538051	Eh
Kinetic Energy	2343.37014856	Eh
Virial Ratio	2.00317282
Dispersion correction	-0.030290360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.20614	-16.12774	2.07841
y	9.36136	-7.49972	1.86163
z	6.32568	-6.68221	-0.35653
μ [Debye]			7.14990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80523195	Eh
Final Single Point Energy	-2350.83552231
CPCM Dielectric	-0.04730376	Eh
Nuclear Repulsion	3835.33467334	Eh
Dispersion correction	-0.030290360	Eh

Report data

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