metazosulfuron_CONF1_water

Title:	metazosulfuron_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429940
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_CONF1_water
Cl	-3.652205	1.649912	-2.398792
S	-1.503752	-1.468621	1.606558
O	-1.745575	2.584308	0.183555
O	0.926455	2.019759	-0.100508
O	-2.060682	-2.734738	2.022044
O	-1.373793	-0.382379	2.556119
O	-0.636108	-2.997250	-0.715401
O	3.427543	0.788415	2.200217
O	5.354369	-0.090543	-1.930987
N	-3.498714	-1.459799	-0.330585
N	-4.034007	-0.696236	-1.267456
N	0.022778	-1.685800	1.012017
N	-0.030293	1.054407	-0.304939
N	1.451313	-2.139523	-0.763067
N	2.444691	-0.697775	0.765912
N	3.398633	-1.121984	-1.349727
C	-2.432639	-0.860488	0.236508
C	-2.269728	0.370310	-0.370430
C	-0.775888	3.592650	0.532662
C	-1.248434	1.393604	-0.142528
C	0.458865	3.345610	-0.303679
C	-3.311180	0.399965	-1.297952
C	-0.526853	3.573564	2.024710
C	-4.098997	-2.756845	-0.064703
C	0.224154	-2.320169	-0.186999
C	2.472278	-1.271864	-0.422329
C	3.425076	0.157164	1.038433
C	4.387155	-0.289962	-1.051340
C	4.458980	0.402515	0.151064
C	2.343601	0.576552	3.103091
C	5.285314	-0.742354	-3.197461
H	-1.224314	4.542479	0.239630
H	1.270676	4.008991	-0.008955
H	0.242446	3.508773	-1.365053
H	-1.456038	3.722918	2.574226
H	0.148895	4.387062	2.289136
H	-0.076866	2.638139	2.360118
H	-3.359704	-3.546309	-0.148859
H	-4.864810	-2.908694	-0.817167
H	-4.559749	-2.776879	0.918732
H	0.762214	-1.039385	1.332633
H	1.555013	-2.590727	-1.663379
H	5.260693	1.090945	0.374753
H	2.554617	1.201312	3.966522
H	2.279575	-0.463548	3.422167
H	1.392403	0.884414	2.668164
H	6.169816	-0.420352	-3.739994
H	4.397012	-0.445976	-3.754658
H	5.303051	-1.826952	-3.096078

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	1.700151
S2	C17	1.763432
S2	O6	1.448612
S2	N12	1.652555
S2	O5	1.444248
O3	C20	1.330885
O3	C19	1.441847
O4	C21	1.420493
O4	N13	1.374432
O7	C25	1.215606
O8	C27	1.322205
O8	C30	1.426533
O9	C28	1.322516
O9	C31	1.426037
N10	C17	1.348067
N10	C24	1.453740
N10	N11	1.321853
N11	C22	1.313417
N12	C25	1.371355
N12	H41	1.033157
N13	C20	1.274872
N14	C25	1.367628
N14	C26	1.382499
N14	H42	1.012374
N15	C26	1.319945
N15	C27	1.329038
N16	C28	1.326074
N16	C26	1.319343
C17	C18	1.381947
C18	C22	1.394919
C18	C20	1.463595
C19	H32	1.090472
C19	C23	1.512809
C19	C21	1.511658
C21	H34	1.095433
C21	H33	1.089024
C23	H36	1.090108
C23	H37	1.090874
C23	H35	1.089798
C24	H39	1.084311
C24	H38	1.084846
C24	H40	1.086204
C27	C29	1.384405
C28	C29	1.389409
C29	H43	1.080146
C30	H44	1.086446
C30	H46	1.090284
C30	H45	1.089824
C31	H47	1.086449
C31	H49	1.089470
C31	H48	1.089674

Solvation input


CPCM Dielectric	-0.04759447Eh
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	-2350.80312948	Eh
Nuclear Repulsion	3913.78462846	Eh
Electronic Energy	-6264.58775794	Eh
One Electron Energy	-11015.94510243	Eh
Two Electron Energy	4751.35734449	Eh
Potential Energy	-4694.16659574	Eh
Kinetic Energy	2343.36346626	Eh
Virial Ratio	2.00317478
Dispersion correction	-0.032778486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.89082	-17.77988	2.11094
y	7.75863	-5.58259	2.17605
z	8.14435	-8.53398	-0.38963
μ [Debye]			7.76937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80312948	Eh
Final Single Point Energy	-2350.83590797
CPCM Dielectric	-0.04759447	Eh
Nuclear Repulsion	3913.78462846	Eh
Dispersion correction	-0.032778486	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License