metazosulfuron_CONF56_gas

Title:	metazosulfuron_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429981
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_CONF56_gas
Cl	-4.187124	2.076981	1.060020
S	-1.099478	-1.706909	-1.522839
O	-1.814641	2.608649	-1.086371
O	0.817761	2.227379	-0.442341
O	-0.713895	-0.816452	-2.592211
O	-1.594186	-3.033307	-1.785718
O	-0.747377	-2.772121	1.230766
O	5.343533	-0.283806	2.851970
O	3.922858	0.421568	-1.513525
N	-3.433831	-1.409432	-0.054051
N	-4.197320	-0.500037	0.526878
N	0.245652	-1.774788	-0.558133
N	-0.120687	1.253448	-0.193847
N	1.348074	-1.967285	1.470858
N	3.343391	-1.129651	2.158130
N	2.628363	-0.772936	-0.061171
C	-2.302539	-0.865822	-0.544304
C	-2.334065	0.484908	-0.257005
C	-0.865496	3.610650	-1.450662
C	-1.323485	1.502847	-0.526494
C	0.293757	3.534563	-0.480226
C	-3.552970	0.637316	0.411413
C	-1.568421	4.947453	-1.432495
C	-3.892456	-2.786393	-0.073701
C	0.202552	-2.214574	0.737662
C	2.485320	-1.253689	1.161461
C	4.444173	-0.441416	1.895855
C	3.732502	-0.077431	-0.308367
C	4.706447	0.129134	0.656332
C	5.088941	-0.867878	4.119223
C	2.934581	0.205163	-2.512777
H	-0.505634	3.384976	-2.460809
H	-0.031721	3.848558	0.520720
H	1.109996	4.185410	-0.794943
H	-2.421737	4.948190	-2.109126
H	-0.886899	5.734907	-1.754731
H	-1.927150	5.191746	-0.432311
H	-4.774662	-2.822485	0.556003
H	-3.125564	-3.443484	0.322316
H	-4.150548	-3.094711	-1.083251
H	1.033185	-1.165725	-0.816644
H	1.303503	-2.292124	2.424853
H	5.606835	0.689091	0.456658
H	5.943371	-0.608507	4.738524
H	5.002855	-1.952983	4.054994
H	4.178402	-0.474028	4.571666
H	1.979140	0.652645	-2.242544
H	2.789128	-0.856650	-2.716092
H	3.316357	0.687968	-3.408349

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	1.701610
S2	O6	1.439852
S2	O5	1.444003
S2	C17	1.764175
S2	N12	1.656695
O3	C20	1.333227
O3	C19	1.427442
O4	C21	1.408810
O4	N13	1.375127
O7	C25	1.206804
O8	C27	1.322061
O8	C30	1.418410
O9	C31	1.421980
O9	C28	1.318196
N10	C24	1.451463
N10	N11	1.321890
N10	C17	1.347472
N11	C22	1.312285
N12	C25	1.369070
N12	H41	1.028588
N13	C20	1.272626
N14	C25	1.382371
N14	C26	1.377779
N14	H42	1.008768
N15	C27	1.324453
N15	C26	1.320992
N16	C26	1.321519
N16	C28	1.328140
C17	C18	1.381306
C18	C22	1.398478
C18	C20	1.459485
C19	H32	1.095822
C19	C23	1.510456
C19	C21	1.513738
C21	H34	1.090364
C21	H33	1.098372
C23	H36	1.090134
C23	H35	1.089026
C23	H37	1.090291
C24	H38	1.084489
C24	H39	1.084768
C24	H40	1.086675
C27	C29	1.389508
C28	C29	1.386320
C29	H43	1.078944
C30	H45	1.090408
C30	H44	1.086673
C30	H46	1.090369
C31	H49	1.086694
C31	H47	1.089098
C31	H48	1.090844

Total SCF energy

	Value	Units
Total Energy	-2350.77962807	Eh
Nuclear Repulsion	3845.81038583	Eh
Electronic Energy	-6196.59001390	Eh
One Electron Energy	-10878.94760443	Eh
Two Electron Energy	4682.35759053	Eh
Potential Energy	-4694.25543984	Eh
Kinetic Energy	2343.47581177	Eh
Virial Ratio	2.00311666
Dispersion correction	-0.030567749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.99958	-17.58734	1.41224
y	9.17995	-7.63548	1.54447
z	-1.50712	1.92911	0.42199
μ [Debye]			5.42653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.77962807	Eh
Final Single Point Energy	-2350.81019582
Nuclear Repulsion	3845.81038583	Eh
Dispersion correction	-0.030567749	Eh

Report data

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