metazosulfuron_CONF36_gas

Title:	metazosulfuron_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429986
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_CONF36_gas
Cl	-4.341812	2.089010	0.911252
S	-1.057297	-1.672725	-1.477870
O	-2.070265	2.678689	-1.211786
O	0.638573	2.404063	-0.837746
O	-0.676118	-0.834037	-2.588313
O	-1.497485	-3.029425	-1.676188
O	-0.725949	-2.665675	1.300646
O	5.488084	-0.499717	2.910482
O	4.075112	0.372284	-1.425018
N	-3.411153	-1.400494	-0.040825
N	-4.217530	-0.501658	0.497097
N	0.264634	-1.645327	-0.475089
N	-0.237725	1.411427	-0.476319
N	1.373721	-1.885259	1.550636
N	3.427929	-1.198162	2.225577
N	2.707323	-0.742871	0.024651
C	-2.311507	-0.827106	-0.568090
C	-2.413065	0.535433	-0.355300
C	-1.230700	3.826736	-1.313156
C	-1.476940	1.595874	-0.702598
C	0.130891	3.337285	-1.767791
C	-3.634612	0.659642	0.317048
C	-1.202932	4.589662	-0.002141
C	-3.812257	-2.795149	0.003128
C	0.226623	-2.108051	0.812376
C	2.550898	-1.242315	1.238188
C	4.569479	-0.580038	1.963526
C	3.859725	-0.130047	-0.225296
C	4.856785	-0.008836	0.730020
C	5.213476	-1.092885	4.169442
C	3.069683	0.228284	-2.419861
H	-1.677947	4.445962	-2.093674
H	0.856252	4.150455	-1.813052
H	0.052478	2.885099	-2.764569
H	-0.722441	4.022277	0.794383
H	-2.214566	4.836225	0.316932
H	-0.653146	5.523318	-0.126022
H	-3.023293	-3.401335	0.434644
H	-4.049971	-3.160135	-0.992454
H	-4.697764	-2.835725	0.628030
H	1.045386	-1.035201	-0.741323
H	1.323016	-2.229306	2.497663
H	5.792697	0.488190	0.527126
H	6.090850	-0.901700	4.781397
H	5.057250	-2.168732	4.084571
H	4.336226	-0.651191	4.643077
H	2.851526	-0.820205	-2.627164
H	3.477971	0.689450	-3.315089
H	2.149122	0.737474	-2.138260

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	1.701853
S2	O6	1.440045
S2	O5	1.442837
S2	C17	1.765167
S2	N12	1.659464
O3	C20	1.335588
O3	C19	1.425888
O4	C21	1.411959
O4	N13	1.372536
O7	C25	1.206957
O8	C27	1.321746
O8	C30	1.418534
O9	C31	1.421737
O9	C28	1.318355
N10	C24	1.451854
N10	N11	1.321934
N10	C17	1.347592
N11	C22	1.311804
N12	H41	1.026016
N12	C25	1.368621
N13	C20	1.273137
N14	H42	1.008860
N14	C26	1.377224
N14	C25	1.382208
N15	C26	1.321389
N15	C27	1.324343
N16	C26	1.321584
N16	C28	1.328931
C17	C18	1.382789
C18	C22	1.399877
C18	C20	1.456530
C19	C21	1.516636
C19	H32	1.092098
C19	C23	1.517098
C21	H33	1.090616
C21	H34	1.097355
C23	H37	1.090562
C23	H35	1.089609
C23	H36	1.089038
C24	H38	1.084496
C24	H40	1.084561
C24	H39	1.086695
C27	C29	1.389372
C28	C29	1.386164
C29	H43	1.078950
C30	H46	1.090409
C30	H45	1.090439
C30	H44	1.086658
C31	H48	1.086649
C31	H49	1.089039
C31	H47	1.090824

Total SCF energy

	Value	Units
Total Energy	-2350.77898659	Eh
Nuclear Repulsion	3829.60007483	Eh
Electronic Energy	-6180.37906142	Eh
One Electron Energy	-10846.50150951	Eh
Two Electron Energy	4666.12244809	Eh
Potential Energy	-4694.24580674	Eh
Kinetic Energy	2343.46682015	Eh
Virial Ratio	2.00312023
Dispersion correction	-0.030481953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.56025	-19.13628	1.42397
y	7.29623	-5.92775	1.36848
z	0.76966	-0.42111	0.34855
μ [Debye]			5.09749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.77898659	Eh
Final Single Point Energy	-2350.80946854
Nuclear Repulsion	3829.60007483	Eh
Dispersion correction	-0.030481953	Eh

Report data

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