metazosulfuron_CONF11_water

Title:	metazosulfuron_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429938
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_CONF11_water
Cl	-3.938836	2.073924	1.082639
S	-1.129580	-1.886720	-1.530798
O	-1.491387	2.416383	-1.092675
O	1.043606	1.932269	-0.138117
O	-0.784035	-1.061284	-2.669716
O	-1.639765	-3.223301	-1.730219
O	-0.771096	-2.858415	1.194546
O	4.791658	0.565915	2.935686
O	3.802304	0.389200	-1.597426
N	-3.486185	-1.430332	-0.136628
N	-4.180007	-0.470149	0.451068
N	0.241270	-1.933024	-0.612052
N	0.022223	1.037503	0.059395
N	1.272781	-1.940466	1.470022
N	3.028470	-0.694591	2.206746
N	2.567191	-0.823512	-0.103193
C	-2.289325	-0.978066	-0.561206
C	-2.205118	0.361855	-0.231421
C	-0.518793	3.480382	-1.093713
C	-1.118989	1.319007	-0.434946
C	0.841491	2.832621	-1.218041
C	-3.426331	0.603461	0.398651
C	-0.683764	4.344446	0.137907
C	-4.078322	-2.755273	-0.230844
C	0.185230	-2.282222	0.714549
C	2.335509	-1.109606	1.163964
C	4.048098	0.111049	1.940534
C	3.563748	0.019336	-0.350773
C	4.373500	0.521657	0.653874
C	4.454746	0.206214	4.273602
C	2.972656	-0.118308	-2.641375
H	-0.726765	4.062436	-1.991658
H	1.640216	3.570654	-1.158345
H	0.926668	2.302609	-2.173257
H	-0.484673	3.801087	1.062036
H	-1.692047	4.753642	0.191567
H	0.011147	5.182725	0.084725
H	-5.010701	-2.721452	0.321136
H	-3.427300	-3.498106	0.218015
H	-4.287509	-3.014731	-1.264360
H	1.044729	-1.354617	-0.910043
H	1.181034	-2.174709	2.450755
H	5.192743	1.195971	0.451744
H	4.505775	-0.870913	4.428520
H	3.463051	0.564480	4.548409
H	5.195688	0.692543	4.902073
H	3.036189	-1.203926	-2.714646
H	3.353445	0.322726	-3.558363
H	1.930941	0.176728	-2.513191

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	1.700812
S2	N12	1.650899
S2	O6	1.444474
S2	O5	1.448406
S2	C17	1.763737
O3	C20	1.332487
O3	C19	1.441539
O4	C21	1.420465
O4	N13	1.372166
O7	C25	1.215300
O8	C30	1.425803
O8	C27	1.322918
O9	C31	1.426783
O9	C28	1.322064
N10	N11	1.322394
N10	C24	1.454294
N10	C17	1.348067
N11	C22	1.312788
N12	H41	1.033876
N12	C25	1.372935
N13	C20	1.275140
N14	C26	1.383254
N14	H42	1.012484
N14	C25	1.367591
N15	C26	1.319025
N15	C27	1.326486
N16	C26	1.319550
N16	C28	1.328463
C17	C18	1.382475
C18	C20	1.461930
C18	C22	1.395251
C19	H32	1.090112
C19	C23	1.513509
C19	C21	1.511762
C21	H33	1.089136
C21	H34	1.095721
C23	H37	1.090157
C23	H36	1.089475
C23	H35	1.090363
C24	H40	1.085925
C24	H39	1.084945
C24	H38	1.084046
C27	C29	1.389237
C28	C29	1.384681
C29	H43	1.080146
C30	H45	1.089648
C30	H46	1.086502
C30	H44	1.089406
C31	H47	1.089941
C31	H49	1.090251
C31	H48	1.086452

Solvation input


CPCM Dielectric	-0.04827247Eh
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	-2350.80342036	Eh
Nuclear Repulsion	3921.22751476	Eh
Electronic Energy	-6272.03093512	Eh
One Electron Energy	-11030.58127262	Eh
Two Electron Energy	4758.55033750	Eh
Potential Energy	-4694.16932448	Eh
Kinetic Energy	2343.36590412	Eh
Virial Ratio	2.00317386
Dispersion correction	-0.033204228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.82140	-17.69209	2.12931
y	8.70746	-6.48975	2.21771
z	0.16252	-0.00340	0.15912
μ [Debye]			7.82507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80342036	Eh
Final Single Point Energy	-2350.83662459
CPCM Dielectric	-0.04827247	Eh
Nuclear Repulsion	3921.22751476	Eh
Dispersion correction	-0.033204228	Eh

Report data

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