mesosulfuron_CONF286_octanol

Title:	mesosulfuron_CONF286_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428891
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_CONF286_octanol
S	-0.455254	1.357238	-1.782535
S	5.169593	-0.064776	0.270634
O	0.286529	1.220951	-3.015852
O	-1.660182	2.165081	-1.750409
O	-1.776787	3.683979	1.199868
O	4.364401	0.144260	1.465024
O	6.607049	-0.254446	0.417452
O	-1.924946	1.451952	1.180796
O	1.090566	-1.113760	-1.327960
O	-3.519886	-5.206418	1.500162
O	-5.058745	-1.102245	-0.023714
N	4.848273	1.210929	-0.741685
N	-0.958847	-0.141399	-1.270516
N	-0.635013	-2.306384	-0.499040
N	-2.074280	-3.756257	0.493438
N	-2.857058	-1.664601	-0.265230
C	0.649471	1.938112	-0.521128
C	2.902952	2.434895	0.145272
C	4.377019	2.456150	-0.150632
C	2.007753	1.913638	-0.782236
C	0.144978	2.497448	0.653698
C	2.408073	2.987698	1.315587
C	1.043942	3.032646	1.563067
C	-1.302780	2.469490	1.017856
C	4.534619	-1.446799	-0.634795
C	-0.089548	-1.175295	-1.056799
C	-1.918347	-2.575025	-0.074513
C	-3.145405	3.802169	1.598366
C	-3.297108	-4.044124	0.915027
C	-4.080942	-1.969928	0.154593
C	-4.372449	-3.174941	0.771833
C	-2.432972	-6.112084	1.667262
C	-4.776091	0.139171	-0.665027
H	4.935636	2.750602	0.741093
H	4.574193	3.225762	-0.898160
H	2.379496	1.496513	-1.707763
H	3.090402	3.394071	2.051509
H	0.685504	3.469363	2.485828
H	5.572534	1.334031	-1.440078
H	-1.927460	-0.252439	-0.939629
H	4.734214	-2.347398	-0.055046
H	5.040314	-1.515776	-1.596108
H	3.464251	-1.329442	-0.782527
H	-3.338601	4.867491	1.682927
H	-3.323661	3.323660	2.561076
H	-3.811846	3.374971	0.849136
H	-5.366045	-3.421640	1.116510
H	-1.640704	-5.684520	2.282044
H	-2.015250	-6.423190	0.709556
H	-2.849425	-6.978965	2.173720
H	-4.386948	-0.004465	-1.673680
H	-5.727492	0.661132	-0.726921
H	-4.080281	0.740820	-0.080676
H	0.030796	-3.050470	-0.336467

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	1.774536
S1	N13	1.661831
S1	O4	1.451032
S1	O3	1.445644
S2	C25	1.770023
S2	N12	1.659958
S2	O7	1.457330
S2	O6	1.455540
O5	C28	1.430344
O5	C24	1.316357
O8	C24	1.203754
O9	C26	1.212429
O10	C32	1.424618
O10	C29	1.320205
O11	C33	1.425584
O11	C30	1.319381
N12	C19	1.456708
N12	H39	1.013637
N13	C26	1.367588
N13	H40	1.029576
N14	C27	1.378164
N14	C26	1.374041
N14	H54	1.011630
N15	C29	1.325109
N15	C27	1.319921
N16	C30	1.329424
N16	C27	1.321523
C17	C21	1.395559
C17	C20	1.383368
C18	C19	1.503624
C18	C20	1.390454
C18	C22	1.385689
C19	H34	1.092670
C19	H35	1.090861
C20	H36	1.081104
C21	C24	1.493116
C21	C23	1.386191
C22	C23	1.387127
C22	H37	1.082725
C23	H38	1.081983
C25	H41	1.089507
C25	H42	1.088397
C25	H43	1.086869
C28	H46	1.089948
C28	H45	1.089751
C28	H44	1.085995
C29	C31	1.390087
C30	C31	1.384925
C31	H47	1.080229
C32	H49	1.090174
C32	H48	1.090164
C32	H50	1.086929
C33	H51	1.090617
C33	H53	1.089770
C33	H52	1.086940

Solvation input


CPCM Dielectric	-0.05686236Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2407.87362985	Eh
Nuclear Repulsion	4130.87574767	Eh
Electronic Energy	-6538.74937753	Eh
One Electron Energy	-11526.48463045	Eh
Two Electron Energy	4987.73525292	Eh
Potential Energy	-4807.50060633	Eh
Kinetic Energy	2399.62697647	Eh
Virial Ratio	2.00343664
Dispersion correction	-0.033005682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.27606	3.19864	-1.07741
y	-2.27240	2.32794	0.05553
z	6.38317	-5.57307	0.81010
μ [Debye]			3.42922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87362985	Eh
Final Single Point Energy	-2407.90663554
CPCM Dielectric	-0.05686236	Eh
Nuclear Repulsion	4130.87574767	Eh
Dispersion correction	-0.033005682	Eh

Report data

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