flazasulfuron_CONF123_octanol

Title:	flazasulfuron_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428971
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H12F3N5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flazasulfuron_CONF123_octanol
S	-1.808750	1.179162	1.163310
F	-1.863984	-0.553373	-3.125407
F	-1.096108	0.952497	-1.814084
F	-0.573072	-1.116923	-1.509961
O	-2.181993	1.173153	2.556513
O	-1.716461	2.436482	0.450663
O	-0.916853	-1.508169	1.920749
O	5.605162	-1.444057	0.020682
O	3.172672	2.436653	-0.734255
N	-0.329164	0.461420	0.963749
N	-4.021641	-0.132619	1.035934
N	1.224579	-1.237531	1.250506
N	3.413044	-1.340305	0.643841
N	2.179940	0.629752	0.248374
C	-2.952112	0.063264	0.304713
C	-2.771978	-0.485459	-0.966603
C	-3.783390	-1.322487	-1.424416
C	-1.570500	-0.291208	-1.851425
C	-4.904379	-1.545028	-0.646862
C	-0.066490	-0.803937	1.422000
C	-4.988932	-0.913225	0.579302
C	2.315791	-0.610058	0.687439
C	4.477442	-0.763970	0.103351
C	3.256414	1.198589	-0.286244
C	4.467430	0.535863	-0.390372
C	5.636394	-2.786085	0.499014
C	1.927909	3.124349	-0.642107
H	0.450521	0.998509	0.554304
H	-3.708051	-1.805245	-2.388334
H	-5.697884	-2.191850	-0.991611
H	-5.853937	-1.038630	1.217672
H	1.393133	-2.182293	1.571198
H	5.341515	0.995581	-0.827946
H	4.928758	-3.421144	-0.034078
H	6.646599	-3.140219	0.310964
H	5.431343	-2.838666	1.568362
H	1.152810	2.634542	-1.232435
H	2.107063	4.113464	-1.055039
H	1.598959	3.230911	0.392354

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	C15	1.813751
S1	N10	1.656548
S1	O6	1.448184
S1	O5	1.442346
F2	C18	1.333377
F3	C18	1.331632
F4	C18	1.339129
O7	C20	1.211532
O8	C26	1.425067
O8	C23	1.319509
O9	C27	1.425080
O9	C24	1.319291
N10	C20	1.371175
N10	H28	1.031513
N11	C21	1.324202
N11	C15	1.310323
N12	C22	1.378953
N12	C20	1.372688
N12	H32	1.011844
N13	C23	1.325607
N13	C22	1.318759
N14	C24	1.329732
N14	C22	1.322257
C15	C16	1.396349
C16	C18	1.504723
C16	C17	1.390382
C17	C19	1.382292
C17	H29	1.080680
C19	C21	1.381956
C19	H30	1.080223
C21	H31	1.082348
C23	C25	1.390478
C24	C25	1.384416
C25	H33	1.080202
C26	H36	1.090099
C26	H34	1.090062
C26	H35	1.086871
C27	H39	1.090721
C27	H37	1.090494
C27	H38	1.086719

Solvation input


CPCM Dielectric	-0.04162733Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1850.43717777	Eh
Nuclear Repulsion	2963.52550347	Eh
Electronic Energy	-4813.96268124	Eh
One Electron Energy	-8438.55914650	Eh
Two Electron Energy	3624.59646526	Eh
Potential Energy	-3694.59963753	Eh
Kinetic Energy	1844.16245976	Eh
Virial Ratio	2.00340248
Dispersion correction	-0.021855538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.35165	-15.50201	0.84963
y	-3.50247	1.48240	-2.02007
z	5.00279	-7.22750	-2.22472
μ [Debye]			7.93754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43717777	Eh
Final Single Point Energy	-1850.45903331
CPCM Dielectric	-0.04162733	Eh
Nuclear Repulsion	2963.52550347	Eh
Dispersion correction	-0.021855538	Eh

Report data

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