metazosulfuron_CONF76_water

Title:	metazosulfuron_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429902
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_CONF76_water
Cl	-4.415573	2.021040	0.917911
S	-1.048313	-1.626625	-1.480348
O	-2.010453	2.635679	-1.140672
O	0.636654	2.396654	-0.419785
O	-0.655261	-0.718658	-2.537443
O	-1.473545	-2.970063	-1.799802
O	-0.799085	-2.742224	1.223221
O	5.284005	-0.645361	3.144684
O	4.068963	0.305043	-1.304117
N	-3.476207	-1.435768	-0.150268
N	-4.302833	-0.551207	0.381449
N	0.255170	-1.665785	-0.470288
N	-0.272271	1.404236	-0.150045
N	1.302593	-1.996841	1.574696
N	3.336847	-1.301316	2.315217
N	2.674693	-0.839635	0.097667
C	-2.336200	-0.847615	-0.566848
C	-2.433421	0.503110	-0.289148
C	-1.165176	3.801701	-1.157714
C	-1.475088	1.574553	-0.537589
C	0.240601	3.316634	-1.428011
C	-3.692847	0.609106	0.303514
C	-1.319593	4.580495	0.130665
C	-3.907171	-2.822749	-0.232807
C	0.188739	-2.175029	0.798522
C	2.493528	-1.346821	1.309010
C	4.486631	-0.668161	2.087543
C	3.824060	-0.218366	-0.117753
C	4.800005	-0.095587	0.865014
C	6.528169	0.039221	3.052675
C	3.083443	0.188082	-2.331261
H	-1.510650	4.398807	-2.001639
H	0.958319	4.135417	-1.396404
H	0.296352	2.841912	-2.413636
H	-0.982826	4.020779	1.003580
H	-2.360145	4.863820	0.286503
H	-0.731804	5.496891	0.072071
H	-3.153745	-3.486002	0.177215
H	-4.128200	-3.097742	-1.260365
H	-4.812031	-2.906294	0.358847
H	1.083734	-1.101896	-0.720546
H	1.218936	-2.376341	2.509432
H	5.727627	0.417895	0.662776
H	6.994182	-0.048282	4.030038
H	6.385703	1.095756	2.820008
H	7.180850	-0.414626	2.305371
H	2.167835	0.715754	-2.065937
H	2.856268	-0.853958	-2.555322
H	3.520044	0.654744	-3.209729

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	1.700992
S2	O6	1.444887
S2	O5	1.447876
S2	C17	1.760679
S2	N12	1.649492
O3	C20	1.332784
O3	C19	1.440275
O4	C21	1.421176
O4	N13	1.372515
O7	C25	1.215679
O8	C27	1.324338
O8	C30	1.423047
O9	C31	1.428270
O9	C28	1.319619
N10	N11	1.322302
N10	C24	1.454737
N10	C17	1.348732
N11	C22	1.313196
N12	H41	1.033014
N12	C25	1.368803
N13	C20	1.275134
N14	H42	1.012299
N14	C26	1.382549
N14	C25	1.369258
N15	C27	1.332188
N15	C26	1.313663
N16	C28	1.324170
N16	C26	1.325674
C17	C18	1.382399
C18	C20	1.458806
C18	C22	1.395936
C19	C21	1.511476
C19	H32	1.089999
C19	C23	1.513369
C21	H33	1.089277
C21	H34	1.095411
C23	H37	1.090280
C23	H36	1.089636
C23	H35	1.090264
C24	H39	1.086439
C24	H38	1.084285
C24	H40	1.084346
C27	C29	1.385865
C28	C29	1.390458
C29	H43	1.079373
C30	H45	1.091190
C30	H44	1.086307
C30	H46	1.091070
C31	H47	1.089574
C31	H49	1.086324
C31	H48	1.089798

Solvation input


CPCM Dielectric	-0.05357241Eh
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	-2350.80518901	Eh
Nuclear Repulsion	3826.44061095	Eh
Electronic Energy	-6177.24579996	Eh
One Electron Energy	-10841.36880978	Eh
Two Electron Energy	4664.12300982	Eh
Potential Energy	-4694.15363924	Eh
Kinetic Energy	2343.34845023	Eh
Virial Ratio	2.00318209
Dispersion correction	-0.030573241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.91034	-21.80479	3.10555
y	10.93894	-8.23108	2.70786
z	-2.89730	2.32660	-0.57070
μ [Debye]			10.57298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80518901	Eh
Final Single Point Energy	-2350.83576225
CPCM Dielectric	-0.05357241	Eh
Nuclear Repulsion	3826.44061095	Eh
Dispersion correction	-0.030573241	Eh

Report data

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