metazosulfuron_CONF30_gas

Title:	metazosulfuron_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429991
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_CONF30_gas
Cl	-3.952357	1.732880	-2.193576
S	-1.330853	-1.417469	1.528471
O	-2.088688	2.767044	0.148024
O	0.617334	2.402759	0.431017
O	-1.848249	-2.703668	1.917055
O	-1.146038	-0.361061	2.494634
O	-0.537200	-2.906070	-0.901943
O	3.773567	0.650288	2.009551
O	5.783953	-0.717546	-1.944338
N	-3.353965	-1.470036	-0.366955
N	-4.007092	-0.710850	-1.229759
N	0.160732	-1.595458	0.820639
N	-0.210756	1.363429	0.088529
N	1.581293	-2.136671	-0.935925
N	2.654635	-0.726184	0.570724
N	3.678260	-1.431419	-1.436064
C	-2.352153	-0.793772	0.228957
C	-2.356268	0.489441	-0.286337
C	-1.243209	3.908750	0.268540
C	-1.459233	1.597777	0.009914
C	-0.026626	3.486263	1.064718
C	-3.423879	0.463639	-1.191278
C	-2.037121	5.009964	0.929512
C	-3.782151	-2.848055	-0.206402
C	0.329527	-2.260018	-0.364411
C	2.680431	-1.391217	-0.570991
C	3.739641	-0.022169	0.875665
C	4.751760	-0.723251	-1.119142
C	4.851827	0.021041	0.049825
C	2.648568	0.592458	2.875216
C	5.702805	-1.483881	-3.135015
H	-0.929611	4.218702	-0.735223
H	-0.327917	3.216486	2.086071
H	0.708684	4.289666	1.121263
H	-2.939194	5.233408	0.361664
H	-1.441885	5.921647	0.981666
H	-2.331642	4.734422	1.942475
H	-4.213712	-3.007729	0.777757
H	-2.944395	-3.521445	-0.350769
H	-4.534326	-3.021717	-0.968065
H	0.896406	-0.938881	1.104377
H	1.675340	-2.615368	-1.819063
H	5.733385	0.591154	0.298825
H	2.910588	1.203646	3.734742
H	2.446960	-0.425961	3.210412
H	1.754286	0.997883	2.402978
H	4.890392	-1.146801	-3.779345
H	5.562776	-2.544775	-2.925344
H	6.652625	-1.337747	-3.642537

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	1.701430
S2	O5	1.439793
S2	O6	1.443477
S2	C17	1.766575
S2	N12	1.660582
O3	C19	1.425781
O3	C20	1.335093
O4	C21	1.410759
O4	N13	1.372311
O7	C25	1.207286
O8	C30	1.420684
O8	C27	1.318729
O9	C28	1.321516
O9	C31	1.418297
N10	C24	1.451915
N10	N11	1.321881
N10	C17	1.347617
N11	C22	1.311885
N12	H41	1.026069
N12	C25	1.369115
N13	C20	1.272711
N14	C26	1.377310
N14	C25	1.381579
N14	H42	1.008924
N15	C26	1.321532
N15	C27	1.328858
N16	C28	1.324516
N16	C26	1.321223
C17	C18	1.382816
C18	C20	1.456312
C18	C22	1.399778
C19	C21	1.514090
C19	C23	1.509918
C19	H32	1.096337
C21	H34	1.090566
C21	H33	1.098507
C23	H36	1.090042
C23	H35	1.089089
C23	H37	1.090303
C24	H38	1.086421
C24	H40	1.084461
C24	H39	1.084496
C27	C29	1.385942
C28	C29	1.389413
C29	H43	1.078969
C30	H44	1.086734
C30	H46	1.089550
C30	H45	1.090953
C31	H48	1.090443
C31	H49	1.086780
C31	H47	1.090321

Total SCF energy

	Value	Units
Total Energy	-2350.78021536	Eh
Nuclear Repulsion	3828.31004936	Eh
Electronic Energy	-6179.09026472	Eh
One Electron Energy	-10843.95498627	Eh
Two Electron Energy	4664.86472156	Eh
Potential Energy	-4694.25004808	Eh
Kinetic Energy	2343.46983273	Eh
Virial Ratio	2.00311947
Dispersion correction	-0.030103783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.90718	-16.47264	1.43454
y	9.01897	-7.64518	1.37378
z	6.52099	-6.74605	-0.22506
μ [Debye]			5.08095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.78021536	Eh
Final Single Point Energy	-2350.81031914
Nuclear Repulsion	3828.31004936	Eh
Dispersion correction	-0.030103783	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License