metazosulfuron_CONF44_water

Title:	metazosulfuron_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429919
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_CONF44_water
Cl	-3.932272	2.062484	1.160892
S	-1.136071	-1.836767	-1.557037
O	-1.498410	2.466288	-1.001435
O	1.043663	1.938818	-0.152145
O	-0.781051	-0.975631	-2.666193
O	-1.659002	-3.160414	-1.803031
O	-0.781747	-2.852307	1.159379
O	4.906521	0.383996	2.885699
O	3.827434	0.353133	-1.629443
N	-3.475748	-1.418009	-0.120589
N	-4.164986	-0.471650	0.492452
N	0.237544	-1.927995	-0.644320
N	0.036905	1.016500	0.020083
N	1.274252	-1.961217	1.433284
N	3.086205	-0.796156	2.163201
N	2.572490	-0.844147	-0.138367
C	-2.289462	-0.951322	-0.559919
C	-2.207609	0.383565	-0.210043
C	-0.476164	3.459893	-1.223466
C	-1.118668	1.339308	-0.409503
C	0.587030	3.282057	-0.167818
C	-3.418923	0.608029	0.444973
C	-1.127209	4.817686	-1.171332
C	-4.064341	-2.742724	-0.232937
C	0.180460	-2.286331	0.678797
C	2.357218	-1.158584	1.125228
C	4.126595	-0.018193	1.896038
C	3.595706	-0.033572	-0.386532
C	4.440423	0.415699	0.614026
C	4.595668	-0.014641	4.218937
C	2.931230	-0.060647	-2.660104
H	-0.048665	3.275115	-2.212465
H	0.199701	3.559277	0.819353
H	1.454573	3.901557	-0.389586
H	-0.380156	5.587976	-1.360491
H	-1.571899	5.006325	-0.194201
H	-1.900197	4.913516	-1.932445
H	-4.331762	-2.961681	-1.262751
H	-4.962641	-2.739744	0.373822
H	-3.384223	-3.497650	0.145964
H	1.044040	-1.346940	-0.931631
H	1.189208	-2.207831	2.411465
H	5.279125	1.066022	0.413240
H	5.365042	0.430478	4.843574
H	4.623614	-1.097537	4.334306
H	3.621044	0.357012	4.533646
H	3.314402	0.381696	-3.575384
H	1.920532	0.308164	-2.485506
H	2.912746	-1.144774	-2.768834

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	1.700443
S2	O6	1.444303
S2	O5	1.448386
S2	C17	1.763113
S2	N12	1.651724
O3	C20	1.328409
O3	C19	1.442753
O4	C21	1.418820
O4	N13	1.376188
O7	C25	1.215372
O8	C30	1.425856
O8	C27	1.322675
O9	C28	1.322145
O9	C31	1.427115
N10	N11	1.321538
N10	C24	1.453937
N10	C17	1.348363
N11	C22	1.313229
N12	H41	1.034702
N12	C25	1.371970
N13	C20	1.274401
N14	C26	1.382727
N14	H42	1.012368
N14	C25	1.367966
N15	C26	1.319153
N15	C27	1.326278
N16	C26	1.319805
N16	C28	1.328755
C17	C18	1.382402
C18	C22	1.395246
C18	C20	1.462539
C19	H32	1.093168
C19	C23	1.506711
C19	C21	1.508774
C21	H33	1.096075
C21	H34	1.088849
C23	H37	1.089030
C23	H35	1.089594
C23	H36	1.090009
C24	H38	1.086266
C24	H40	1.084454
C24	H39	1.084024
C27	C29	1.389354
C28	C29	1.384380
C29	H43	1.080119
C30	H46	1.089523
C30	H44	1.086388
C30	H45	1.089383
C31	H49	1.089723
C31	H48	1.089962
C31	H47	1.086382

Solvation input


CPCM Dielectric	-0.04717329Eh
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	-2350.80415044	Eh
Nuclear Repulsion	3896.04245997	Eh
Electronic Energy	-6246.84661041	Eh
One Electron Energy	-10980.44987966	Eh
Two Electron Energy	4733.60326925	Eh
Potential Energy	-4694.18647719	Eh
Kinetic Energy	2343.38232675	Eh
Virial Ratio	2.00316714
Dispersion correction	-0.031820025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.48214	-16.50699	1.97516
y	10.37532	-7.95481	2.42051
z	-1.12719	1.74767	0.62048
μ [Debye]			8.09599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80415044	Eh
Final Single Point Energy	-2350.83597047
CPCM Dielectric	-0.04717329	Eh
Nuclear Repulsion	3896.04245997	Eh
Dispersion correction	-0.031820025	Eh

Report data

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