cinosulfuron_CONF37_octanol

Title:	cinosulfuron_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426768
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF37_octanol
S	-2.196086	-1.502100	-0.248755
O	-0.993360	0.928681	0.800204
O	-1.939705	-1.905329	1.120386
O	-2.996307	-2.356990	-1.099046
O	-0.124277	1.307294	3.642749
O	-1.319747	-0.613721	-2.952478
O	2.972206	-1.194893	1.609385
O	5.224903	0.470289	-1.901624
N	-0.669574	-1.348624	-0.902387
N	0.867539	-0.474635	-2.412317
N	3.078449	-0.006003	-2.164888
N	1.862689	-0.874650	-0.349418
N	4.142714	-0.375670	-0.090074
C	-2.880641	0.122142	-0.300603
C	-2.196217	1.196240	0.288209
C	-4.117440	0.298939	-0.904045
C	-2.796660	2.452380	0.266310
C	-0.156429	1.968889	1.293023
C	-4.703719	1.552224	-0.916771
C	-4.037699	2.617294	-0.329540
C	-0.424000	2.338026	2.736660
C	-0.448694	-0.805809	-2.136686
C	1.972172	-0.457188	-1.608064
C	-1.199707	0.453646	3.962802
C	2.978000	-0.811335	0.358670
C	4.128589	0.011618	-1.352238
C	1.753921	-1.668320	2.187548
C	6.410731	0.554265	-1.110990
H	-4.622538	-0.537907	-1.365509
H	-2.312978	3.312293	0.707585
H	0.119601	-1.357936	-0.244891
H	-0.219126	2.858677	0.659896
H	0.858912	1.583190	1.196940
H	-5.667846	1.693641	-1.384223
H	-4.485522	3.602279	-0.333345
H	0.237721	3.179017	2.965399
H	-1.451216	2.700526	2.873305
H	1.016797	-0.120772	-3.349084
H	-2.083973	1.017119	4.283833
H	-1.494204	-0.202743	3.140475
H	-0.882173	-0.172676	4.797193
H	2.006007	-1.951914	3.205366
H	1.370928	-2.540237	1.658328
H	0.997229	-0.884615	2.216892
H	7.169241	0.970880	-1.767768
H	6.731442	-0.427759	-0.765007
H	6.273329	1.212905	-0.254083

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	C14	1.763368
S1	N9	1.667642
S1	O3	1.450128
S1	O4	1.447130
O2	C18	1.423150
O2	C15	1.334388
O5	C24	1.409858
O5	C21	1.404720
O6	C22	1.208779
O7	C27	1.429204
O7	C25	1.308220
O8	C28	1.427705
O8	C26	1.309240
N9	C22	1.366357
N9	H31	1.027222
N10	C22	1.384961
N10	C23	1.366507
N10	H38	1.012437
N11	C26	1.327970
N11	C23	1.318131
N12	C23	1.330583
N12	C25	1.322617
N13	C25	1.322019
N13	C26	1.320322
C14	C15	1.403147
C14	C16	1.387469
C15	C17	1.392444
C16	C19	1.383694
C16	H29	1.080918
C17	C20	1.386511
C17	H30	1.080797
C18	C21	1.513917
C18	H32	1.093848
C18	H33	1.090373
C19	C20	1.386650
C19	H34	1.080764
C20	H35	1.082014
C21	H37	1.097839
C21	H36	1.094286
C24	H39	1.096581
C24	H40	1.092610
C24	H41	1.090557
C27	H44	1.089788
C27	H43	1.089494
C27	H42	1.086244
C28	H47	1.089484
C28	H46	1.089464
C28	H45	1.086399

Solvation input


CPCM Dielectric	-0.04661120Eh
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	-1781.75109559	Eh
Nuclear Repulsion	3114.66852565	Eh
Electronic Energy	-4896.41962123	Eh
One Electron Energy	-8635.57010469	Eh
Two Electron Energy	3739.15048346	Eh
Potential Energy	-3557.05477992	Eh
Kinetic Energy	1775.30368434	Eh
Virial Ratio	2.00363172
Dispersion correction	-0.028349292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.13456	-1.60917	1.52539
y	13.61714	-10.56960	3.04754
z	18.13597	-16.91403	1.22194
μ [Debye]			9.20239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75109559	Eh
Final Single Point Energy	-1781.77944488
CPCM Dielectric	-0.0466112	Eh
Nuclear Repulsion	3114.66852565	Eh
Dispersion correction	-0.028349292	Eh

Report data

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