cinosulfuron_CONF250_octanol

Title:	cinosulfuron_CONF250_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426790
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_CONF250_octanol
S	-2.295665	-1.587001	-0.095762
O	-1.503069	0.965842	1.069157
O	-2.022261	-1.911333	1.290711
O	-2.971607	-2.557685	-0.930976
O	1.217504	2.710339	2.682250
O	-1.463595	-0.644328	-2.798682
O	2.972433	-1.560381	1.563610
O	5.139743	0.279012	-1.915866
N	-0.784872	-1.270850	-0.724686
N	0.734267	-0.494887	-2.302783
N	2.971210	-0.118764	-2.123826
N	1.794967	-1.040608	-0.309192
N	4.102509	-0.653138	-0.120909
C	-3.155787	-0.056166	-0.224953
C	-2.658848	1.088639	0.414851
C	-4.339482	-0.019679	-0.947368
C	-3.382728	2.272963	0.308681
C	-0.895098	2.117521	1.637255
C	-5.055747	1.161042	-1.035778
C	-4.570093	2.297376	-0.406989
C	0.428570	1.647221	2.222956
C	-0.579327	-0.805341	-1.989882
C	1.870365	-0.557629	-1.547227
C	0.784183	3.283269	3.894544
C	2.942268	-1.077418	0.347314
C	4.051024	-0.181393	-1.353417
C	1.776155	-2.102182	2.125895
C	6.353991	0.289904	-1.164379
H	-4.702325	-0.908989	-1.442647
H	-3.034707	3.181322	0.780299
H	0.023823	-1.339620	-0.095881
H	-1.545602	2.545338	2.406106
H	-0.714482	2.877272	0.870039
H	-5.979643	1.192389	-1.595632
H	-5.119098	3.227367	-0.473633
H	0.241311	0.914272	3.020114
H	1.001357	1.150316	1.436475
H	0.861137	-0.130235	-3.238790
H	0.640343	2.528997	4.677139
H	1.559639	3.973489	4.226417
H	-0.146624	3.851239	3.793231
H	1.007841	-1.339112	2.253415
H	2.059011	-2.479971	3.104090
H	1.386419	-2.922871	1.523867
H	6.258391	0.889871	-0.260101
H	7.096084	0.739452	-1.817985
H	6.669281	-0.718561	-0.898653

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	1.760669
S1	N9	1.666731
S1	O3	1.449913
S1	O4	1.448001
O2	C18	1.420820
O2	C15	1.333799
O5	C24	1.409139
O5	C21	1.401281
O6	C22	1.209137
O7	C27	1.428564
O7	C25	1.309022
O8	C28	1.428023
O8	C26	1.309057
N9	C22	1.363697
N9	H31	1.026700
N10	C22	1.385575
N10	C23	1.365840
N10	H38	1.012510
N11	C26	1.327950
N11	C23	1.317926
N12	C23	1.331046
N12	C25	1.322367
N13	C25	1.321138
N13	C26	1.320708
C14	C15	1.402454
C14	C16	1.387209
C15	C17	1.392084
C16	C19	1.383819
C16	H29	1.080661
C17	C20	1.386584
C17	H30	1.081045
C18	C21	1.521948
C18	H33	1.094744
C18	H32	1.094219
C19	C20	1.386539
C19	H34	1.080742
C20	H35	1.082003
C21	H36	1.098973
C21	H37	1.092498
C24	H39	1.096390
C24	H41	1.095105
C24	H40	1.089897
C27	H42	1.090341
C27	H44	1.089891
C27	H43	1.086093
C28	H47	1.089504
C28	H45	1.089412
C28	H46	1.086276

Solvation input


CPCM Dielectric	-0.04755129Eh
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	-1781.75175346	Eh
Nuclear Repulsion	3061.85505309	Eh
Electronic Energy	-4843.60680655	Eh
One Electron Energy	-8530.07929416	Eh
Two Electron Energy	3686.47248761	Eh
Potential Energy	-3557.04815804	Eh
Kinetic Energy	1775.29640458	Eh
Virial Ratio	2.00363621
Dispersion correction	-0.025815919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.13423	-5.81543	1.31880
y	16.79114	-14.16545	2.62569
z	17.99504	-16.32184	1.67320
μ [Debye]			8.59453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75175346	Eh
Final Single Point Energy	-1781.77756938
CPCM Dielectric	-0.04755129	Eh
Nuclear Repulsion	3061.85505309	Eh
Dispersion correction	-0.025815919	Eh

Report data

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