mesosulfuron_CONF244_water

Title:	mesosulfuron_CONF244_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428869
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N5O9S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
mesosulfuron_CONF244_water
S	-1.554198	2.029287	-0.255477
S	2.245514	-1.540572	1.336901
O	-2.399839	2.638199	-1.259459
O	-1.738558	2.347620	1.146514
O	-0.887032	4.989179	-0.932105
O	1.624740	-1.884807	0.063146
O	1.410426	-1.272071	2.501396
O	-0.517402	4.748798	-3.129374
O	-1.348458	0.200570	-2.559572
O	-0.275651	-5.677782	0.582715
O	-1.475986	-2.082106	3.259988
N	3.196512	-0.220910	1.095115
N	-1.728657	0.377089	-0.323882
N	-1.401561	-1.691508	-1.329075
N	-0.887411	-3.698823	-0.386358
N	-1.484193	-1.873140	0.983899
C	0.151155	2.260051	-0.714325
C	2.388546	1.379128	-0.654969
C	3.414482	0.365161	-0.208642
C	1.066248	1.336622	-0.237147
C	0.534575	3.281847	-1.574868
C	2.763447	2.368396	-1.558040
C	1.853680	3.309511	-2.008641
C	-0.361858	4.398130	-1.987152
C	3.352991	-2.852797	1.765670
C	-1.482451	-0.329863	-1.476798
C	-1.245864	-2.446457	-0.182487
C	-1.820471	6.048748	-1.164560
C	-0.670570	-4.419904	0.703681
C	-1.262628	-2.609216	2.067623
C	-0.833353	-3.922614	1.990565
C	-0.061193	-6.214973	-0.719373
C	-1.840463	-0.707511	3.349776
H	4.396155	0.837903	-0.192931
H	3.484056	-0.427967	-0.953387
H	0.737787	0.574659	0.454702
H	3.787065	2.416618	-1.907153
H	2.180442	4.088864	-2.683701
H	3.220781	0.414529	1.883617
H	-1.754841	-0.164690	0.555933
H	2.756358	-3.750041	1.927889
H	3.887702	-2.595894	2.676792
H	4.055956	-3.017411	0.952836
H	-2.673448	5.702233	-1.746463
H	-1.345635	6.886700	-1.672941
H	-2.157210	6.366956	-0.183077
H	-0.646888	-4.521691	2.869529
H	-0.976873	-6.224113	-1.309626
H	0.271213	-7.237395	-0.562755
H	0.710534	-5.667963	-1.260215
H	-1.068792	-0.059764	2.933940
H	-2.795352	-0.508743	2.862732
H	-1.938403	-0.497418	4.411113
H	-1.212002	-2.185210	-2.191459

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.781017
S1	N13	1.662791
S1	O4	1.449449
S1	O3	1.447018
S2	C25	1.769826
S2	N12	1.644496
S2	O6	1.458187
S2	O7	1.457914
O5	C28	1.431094
O5	C24	1.318435
O8	C24	1.204920
O9	C26	1.213142
O10	C32	1.424781
O10	C29	1.323953
O11	C33	1.424927
O11	C30	1.321023
N12	C19	1.445950
N12	H39	1.012969
N13	C26	1.374632
N13	H40	1.033579
N14	C27	1.381613
N14	C26	1.372021
N14	H54	1.011623
N15	C29	1.324826
N15	C27	1.318511
N16	C30	1.328667
N16	C27	1.321344
C17	C21	1.389825
C17	C20	1.384852
C18	C19	1.509928
C18	C22	1.390949
C18	C20	1.387391
C19	H35	1.090201
C19	H34	1.089685
C20	H36	1.080338
C21	C24	1.489852
C21	C23	1.388871
C22	C23	1.384346
C22	H37	1.082589
C23	H38	1.081606
C25	H41	1.089648
C25	H42	1.087225
C25	H43	1.087178
C28	H44	1.089153
C28	H45	1.089075
C28	H46	1.085338
C29	C31	1.389196
C30	C31	1.383918
C31	H47	1.079926
C32	H50	1.089630
C32	H48	1.089473
C32	H49	1.086448
C33	H52	1.090199
C33	H51	1.089941
C33	H53	1.086355

Solvation input


CPCM Dielectric	-0.07695180Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2407.87035808	Eh
Nuclear Repulsion	4346.47899618	Eh
Electronic Energy	-6754.34935426	Eh
One Electron Energy	-11958.52518216	Eh
Two Electron Energy	5204.17582791	Eh
Potential Energy	-4807.48826421	Eh
Kinetic Energy	2399.61790613	Eh
Virial Ratio	2.00343907
Dispersion correction	-0.038264440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.61014	-7.74294	4.86719
y	-8.40315	5.91939	-2.48376
z	6.18576	-4.03954	2.14622
μ [Debye]			14.92209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87035808	Eh
Final Single Point Energy	-2407.90862252
CPCM Dielectric	-0.0769518	Eh
Nuclear Repulsion	4346.47899618	Eh
Dispersion correction	-0.038264440	Eh

Report data

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