metazosulfuron_CONF15_water

Title:	metazosulfuron_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429936
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_CONF15_water
Cl	-3.921084	2.079013	1.074673
S	-1.123305	-1.894470	-1.520696
O	-1.451917	2.375455	-1.151898
O	1.035786	1.949703	-0.052795
O	-0.771524	-1.071619	-2.659420
O	-1.628483	-3.232512	-1.719457
O	-0.780789	-2.841361	1.218041
O	4.786531	0.585516	2.945429
O	3.773174	0.415957	-1.582352
N	-3.486446	-1.430352	-0.135642
N	-4.176538	-0.466732	0.450266
N	0.240754	-1.929209	-0.590688
N	0.010686	1.056390	0.128820
N	1.264962	-1.925750	1.493241
N	3.022848	-0.678472	2.223623
N	2.553070	-0.806651	-0.084158
C	-2.287952	-0.983444	-0.560506
C	-2.198269	0.355824	-0.233191
C	-0.495483	3.451734	-1.127421
C	-1.106137	1.307941	-0.432249
C	0.878447	2.821157	-1.163494
C	-3.418088	0.603827	0.396560
C	-0.737871	4.341967	0.072851
C	-4.078639	-2.754435	-0.229000
C	0.178404	-2.270733	0.737020
C	2.326254	-1.094405	1.183752
C	4.037654	0.132092	1.953692
C	3.542963	0.042721	-0.335279
C	4.353571	0.548770	0.666645
C	4.469266	0.207672	4.283084
C	2.955765	-0.110801	-2.626214
H	-0.660966	4.009795	-2.049076
H	1.663128	3.571720	-1.079635
H	1.020105	2.271314	-2.100388
H	-1.754791	4.732687	0.064611
H	-0.056170	5.191698	0.035809
H	-0.577978	3.823881	1.018950
H	-4.282495	-3.016610	-1.262964
H	-5.013941	-2.720302	0.318100
H	-3.429556	-3.496165	0.224761
H	1.049708	-1.355400	-0.887226
H	1.174625	-2.154175	2.475469
H	5.168481	1.227586	0.462173
H	3.477625	0.552871	4.574288
H	5.213115	0.694084	4.908055
H	4.532715	-0.870637	4.424865
H	1.906004	0.151227	-2.494504
H	3.052471	-1.193699	-2.704819
H	3.319733	0.346377	-3.542119

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	1.699711
S2	N12	1.651296
S2	O6	1.443976
S2	O5	1.448284
S2	C17	1.763047
O3	C20	1.333058
O3	C19	1.440049
O4	C21	1.420507
O4	N13	1.371795
O7	C25	1.215339
O8	C30	1.425743
O8	C27	1.322858
O9	C31	1.426632
O9	C28	1.321928
N10	N11	1.322149
N10	C24	1.453480
N10	C17	1.347822
N11	C22	1.313098
N12	H41	1.035180
N12	C25	1.372346
N13	C20	1.274900
N14	C26	1.383206
N14	H42	1.012477
N14	C25	1.368025
N15	C26	1.318930
N15	C27	1.326540
N16	C26	1.319789
N16	C28	1.328301
C17	C18	1.381599
C18	C20	1.462499
C18	C22	1.395009
C19	H32	1.090076
C19	C23	1.513909
C19	C21	1.512155
C21	H33	1.089083
C21	H34	1.095520
C23	H35	1.089429
C23	H37	1.090450
C23	H36	1.090014
C24	H38	1.085990
C24	H40	1.085067
C24	H39	1.084100
C27	C29	1.389213
C28	C29	1.384566
C29	H43	1.080129
C30	H44	1.089639
C30	H45	1.086507
C30	H46	1.089439
C31	H48	1.090045
C31	H47	1.089956
C31	H49	1.086447

Solvation input


CPCM Dielectric	-0.04850962Eh
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	-2350.80336626	Eh
Nuclear Repulsion	3925.66388568	Eh
Electronic Energy	-6276.46725194	Eh
One Electron Energy	-11039.41133787	Eh
Two Electron Energy	4762.94408593	Eh
Potential Energy	-4694.17728668	Eh
Kinetic Energy	2343.37392042	Eh
Virial Ratio	2.00317041
Dispersion correction	-0.033438784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.74839	-17.57564	2.17275
y	8.62303	-6.45826	2.16477
z	0.03863	0.07208	0.11071
μ [Debye]			7.80101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80336626	Eh
Final Single Point Energy	-2350.83680505
CPCM Dielectric	-0.04850962	Eh
Nuclear Repulsion	3925.66388568	Eh
Dispersion correction	-0.033438784	Eh

Report data

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