cinosulfuron_CONF63_octanol

Title:	cinosulfuron_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426752
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_CONF63_octanol
S	-2.376007	-1.706299	-0.209597
O	-1.358769	0.539342	1.345578
O	-2.108568	-2.251556	1.106191
O	-3.153442	-2.482588	-1.151607
O	1.499627	1.842879	1.352661
O	-1.553529	-0.529651	-2.815237
O	2.750192	-1.406632	1.663605
O	4.869426	0.943815	-1.524618
N	-0.859501	-1.425932	-0.844001
N	0.619929	-0.312122	-2.250667
N	2.774610	0.326725	-1.893689
N	1.647983	-0.942841	-0.268238
N	3.857137	-0.254243	0.121548
C	-3.082581	-0.096108	-0.099537
C	-2.472659	0.887846	0.695010
C	-4.241006	0.167865	-0.815984
C	-3.059030	2.151508	0.734720
C	-0.752344	1.455539	2.254704
C	-4.824285	1.420281	-0.747169
C	-4.223473	2.402328	0.025083
C	0.229003	2.401703	1.582550
C	-0.671539	-0.752247	-2.018638
C	1.718071	-0.315762	-1.436849
C	2.330472	1.865686	2.488765
C	2.735352	-0.858538	0.475246
C	3.814335	0.314446	-1.068313
C	1.568393	-2.047722	2.143374
C	6.045217	0.994310	-0.717922
H	-4.688396	-0.603114	-1.427126
H	-2.621082	2.955571	1.308892
H	-0.057746	-1.486945	-0.202452
H	-0.249620	0.833791	2.996536
H	-1.515714	2.018433	2.796179
H	-5.729578	1.627235	-1.299973
H	-4.659970	3.391074	0.076638
H	-0.159645	2.725466	0.613326
H	0.310089	3.302250	2.205750
H	0.738625	0.173941	-3.130617
H	3.322152	1.529842	2.188962
H	2.426957	2.878463	2.898457
H	1.980774	1.211843	3.295936
H	1.810508	-2.396862	3.142978
H	1.295684	-2.901818	1.523777
H	0.730658	-1.353106	2.202387
H	5.861567	1.507264	0.225794
H	6.771836	1.556752	-1.297596
H	6.436993	-0.002317	-0.517453

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	1.761839
S1	N9	1.667592
S1	O3	1.449181
S1	O4	1.447209
O2	C18	1.426071
O2	C15	1.336205
O5	C24	1.407677
O5	C21	1.406989
O6	C22	1.209142
O7	C27	1.427524
O7	C25	1.308749
O8	C28	1.426812
O8	C26	1.310548
N9	C22	1.367097
N9	H31	1.028649
N10	C22	1.383993
N10	C23	1.366832
N10	H38	1.012254
N11	C26	1.327563
N11	C23	1.318244
N12	C23	1.328078
N12	C25	1.319942
N13	C25	1.322375
N13	C26	1.319473
C14	C15	1.404092
C14	C16	1.387417
C15	C17	1.393646
C16	C19	1.383292
C16	H29	1.080769
C17	C20	1.386515
C17	H30	1.080736
C18	C21	1.519888
C18	H33	1.092144
C18	H32	1.090696
C19	C20	1.386277
C19	H34	1.080730
C20	H35	1.082038
C21	H37	1.098152
C21	H36	1.093282
C24	H40	1.096756
C24	H41	1.096049
C24	H39	1.089083
C27	H44	1.089850
C27	H43	1.089840
C27	H42	1.086152
C28	H45	1.089701
C28	H47	1.089469
C28	H46	1.086434

Solvation input


CPCM Dielectric	-0.04766139Eh
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	-1781.75005415	Eh
Nuclear Repulsion	3163.37212996	Eh
Electronic Energy	-4945.12218411	Eh
One Electron Energy	-8733.71535150	Eh
Two Electron Energy	3788.59316740	Eh
Potential Energy	-3557.05845945	Eh
Kinetic Energy	1775.30840530	Eh
Virial Ratio	2.00362847
Dispersion correction	-0.029553235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.17324	-9.29329	1.87995
y	16.23563	-13.07092	3.16471
z	17.32671	-14.76682	2.55989
μ [Debye]			11.39638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75005415	Eh
Final Single Point Energy	-1781.77960738
CPCM Dielectric	-0.04766139	Eh
Nuclear Repulsion	3163.37212996	Eh
Dispersion correction	-0.029553235	Eh

Report data

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