metazosulfuron_CONF3_gas

Title:	metazosulfuron_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429992
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_CONF3_gas
Cl	-3.776363	1.666934	-2.387550
S	-1.468131	-1.359047	1.615186
O	-1.854235	2.703809	0.065244
O	0.838118	2.138694	0.103147
O	-2.058970	-2.587935	2.076159
O	-1.278567	-0.233387	2.501923
O	-0.631925	-2.983898	-0.714265
O	5.460623	-0.332839	-1.958197
O	3.531630	0.799704	2.111492
N	-3.441912	-1.439366	-0.336612
N	-4.022932	-0.702978	-1.267962
N	0.044224	-1.644101	0.995766
N	-0.095207	1.162730	-0.144805
N	1.469131	-2.158983	-0.761292
N	3.462688	-1.250063	-1.354224
N	2.486790	-0.674566	0.714681
C	-2.407120	-0.790703	0.232332
C	-2.310039	0.446166	-0.374496
C	-0.936161	3.690128	0.538819
C	-1.324298	1.495450	-0.134890
C	0.388010	3.449176	-0.159218
C	-3.359051	0.428967	-1.298453
C	-0.850646	3.639052	2.052883
C	-3.954765	-2.775199	-0.093149
C	0.222338	-2.313871	-0.186906
C	2.511542	-1.316058	-0.440388
C	4.480927	-0.449533	-1.078294
C	3.509856	0.131729	0.973754
C	4.572066	0.285531	0.097152
C	5.365111	-1.059969	-3.172352
C	2.441982	0.655334	3.010438
H	-1.347062	4.650821	0.220716
H	1.163380	4.121176	0.209446
H	0.279468	3.607558	-1.239609
H	-1.828806	3.816258	2.497550
H	-0.172803	4.412197	2.416636
H	-0.492021	2.674644	2.411956
H	-3.157257	-3.505487	-0.183359
H	-4.709563	-2.953587	-0.851252
H	-4.403393	-2.845192	0.893844
H	0.784886	-0.984506	1.266724
H	1.570028	-2.626269	-1.649727
H	5.406527	0.935601	0.309700
H	5.326661	-2.135845	-2.999504
H	6.263634	-0.814950	-3.732352
H	4.486322	-0.770130	-3.749208
H	2.327951	-0.375631	3.348399
H	1.504272	0.991646	2.567744
H	2.681537	1.283979	3.863893

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	1.700836
S2	C17	1.765503
S2	O6	1.445458
S2	N12	1.658962
S2	O5	1.439358
O3	C20	1.334548
O3	C19	1.428271
O4	C21	1.410247
O4	N13	1.372983
O7	C25	1.206983
O8	C27	1.321988
O8	C30	1.418454
O9	C28	1.319512
O9	C31	1.419958
N10	C17	1.347314
N10	C24	1.451462
N10	N11	1.321841
N11	C22	1.312618
N12	C25	1.370777
N12	H41	1.028136
N13	C20	1.273368
N14	C25	1.381449
N14	C26	1.378449
N14	H42	1.008887
N15	C27	1.324310
N15	C26	1.320655
N16	C26	1.321480
N16	C28	1.328117
C17	C18	1.381126
C18	C22	1.398005
C18	C20	1.459484
C19	H32	1.092227
C19	C23	1.517337
C19	C21	1.516160
C21	H34	1.097320
C21	H33	1.090273
C23	H36	1.090661
C23	H37	1.089784
C23	H35	1.089003
C24	H39	1.084556
C24	H38	1.085116
C24	H40	1.086426
C27	C29	1.389352
C28	C29	1.385776
C29	H43	1.078931
C30	H44	1.090350
C30	H45	1.086728
C30	H46	1.090431
C31	H49	1.086723
C31	H48	1.090130
C31	H47	1.090921

Total SCF energy

	Value	Units
Total Energy	-2350.77764619	Eh
Nuclear Repulsion	3898.05725958	Eh
Electronic Energy	-6248.83490577	Eh
One Electron Energy	-10983.40879247	Eh
Two Electron Energy	4734.57388670	Eh
Potential Energy	-4694.24986494	Eh
Kinetic Energy	2343.47221875	Eh
Virial Ratio	2.00311735
Dispersion correction	-0.032290564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.95353	-18.39123	1.56230
y	7.00066	-5.61084	1.38982
z	8.16121	-8.47374	-0.31254
μ [Debye]			5.37400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.77764619	Eh
Final Single Point Energy	-2350.80993675
Nuclear Repulsion	3898.05725958	Eh
Dispersion correction	-0.032290564	Eh

Report data

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