metazosulfuron_CONF2_water

Title:	metazosulfuron_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429932
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_CONF2_water
Cl	-3.640084	1.642430	-2.419817
S	-1.501952	-1.463771	1.603681
O	-1.745997	2.591490	0.151694
O	0.931261	2.024390	-0.083226
O	-2.059764	-2.730101	2.017533
O	-1.377454	-0.378506	2.554895
O	-0.628127	-3.005395	-0.705417
O	3.440986	0.786336	2.200811
O	5.357295	-0.097986	-1.934455
N	-3.493664	-1.456563	-0.335342
N	-4.025810	-0.697245	-1.277479
N	0.026078	-1.681999	1.015106
N	-0.022515	1.057447	-0.292200
N	1.458514	-2.146370	-0.754389
N	2.453340	-0.701002	0.770659
N	3.403594	-1.128567	-1.346054
C	-2.426669	-0.856830	0.229650
C	-2.261289	0.371211	-0.382791
C	-0.781232	3.597873	0.519777
C	-1.243383	1.397387	-0.153494
C	0.466972	3.350121	-0.295947
C	-3.301203	0.397562	-1.312288
C	-0.557702	3.575069	2.015963
C	-4.095775	-2.752063	-0.065575
C	0.230608	-2.324547	-0.179499
C	2.479444	-1.277436	-0.416535
C	3.435482	0.152943	1.040303
C	4.393252	-0.296609	-1.051089
C	4.468449	0.396013	0.150912
C	2.361894	0.573747	3.109308
C	5.281352	-0.749876	-3.200665
H	-1.223412	4.548669	0.220665
H	1.274016	4.013509	0.011654
H	0.268176	3.512593	-1.360861
H	-0.115646	2.637946	2.357496
H	-1.496005	3.725641	2.549403
H	0.115268	4.386301	2.294062
H	-4.874565	-2.896200	-0.806039
H	-4.540733	-2.774628	0.924799
H	-3.361711	-3.544699	-0.165534
H	0.764303	-1.032838	1.332836
H	1.562464	-2.600582	-1.653212
H	5.271620	1.083171	0.373254
H	1.408035	0.883091	2.680667
H	2.578804	1.196174	3.972962
H	2.298785	-0.466995	3.426479
H	5.298078	-1.834460	-3.099188
H	6.163589	-0.429088	-3.747619
H	4.390576	-0.452312	-3.753273

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	1.700340
S2	C17	1.763927
S2	O6	1.448485
S2	N12	1.651944
S2	O5	1.444306
O3	C20	1.331031
O3	C19	1.441896
O4	C21	1.420696
O4	N13	1.374168
O7	C25	1.215553
O8	C27	1.322118
O8	C30	1.426534
O9	C28	1.322560
O9	C31	1.426189
N10	C17	1.348100
N10	C24	1.453834
N10	N11	1.321879
N11	C22	1.313343
N12	C25	1.371780
N12	H41	1.033121
N13	C20	1.274879
N14	C25	1.367479
N14	C26	1.382566
N14	H42	1.012421
N15	C26	1.319995
N15	C27	1.329110
N16	C28	1.326115
N16	C26	1.319174
C17	C18	1.382215
C18	C22	1.395020
C18	C20	1.463471
C19	H32	1.090415
C19	C23	1.512963
C19	C21	1.511555
C21	H34	1.095426
C21	H33	1.089046
C23	H37	1.090103
C23	H35	1.090989
C23	H36	1.089790
C24	H38	1.084240
C24	H40	1.084949
C24	H39	1.085973
C27	C29	1.384601
C28	C29	1.389311
C29	H43	1.080142
C30	H45	1.086445
C30	H44	1.090538
C30	H46	1.089828
C31	H48	1.086465
C31	H47	1.089449
C31	H49	1.089680

Solvation input


CPCM Dielectric	-0.04758357Eh
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	-2350.80317639	Eh
Nuclear Repulsion	3912.33613510	Eh
Electronic Energy	-6263.13931149	Eh
One Electron Energy	-11013.05236492	Eh
Two Electron Energy	4749.91305343	Eh
Potential Energy	-4694.16399727	Eh
Kinetic Energy	2343.36082088	Eh
Virial Ratio	2.00317593
Dispersion correction	-0.032705687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.78947	-17.67752	2.11194
y	7.77056	-5.58730	2.18326
z	8.22090	-8.61527	-0.39436
μ [Debye]			7.78573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80317639	Eh
Final Single Point Energy	-2350.83588208
CPCM Dielectric	-0.04758357	Eh
Nuclear Repulsion	3912.3361351	Eh
Dispersion correction	-0.032705687	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License