fomesafen_CONF16_octanol

Title:	fomesafen_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467286
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H9ClF3N2O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
fomesafen_CONF16_octanol
Cl	-2.751621	2.701515	-2.655269
S	2.859298	-2.473678	0.645784
F	-6.506667	-0.082806	-0.289519
F	-5.548495	-1.600103	0.894069
F	-5.770967	0.391217	1.670758
O	-0.514914	1.299559	-1.511769
O	4.580245	-0.263325	-1.804440
O	3.003139	-1.795781	1.945407
O	1.477117	-2.568446	0.145289
O	3.984666	1.317572	2.750919
O	5.052904	0.417390	1.139360
N	3.892146	-1.938473	-0.465449
N	4.055883	0.902417	1.617121
C	2.792399	0.267994	-0.395986
C	0.612020	1.213655	-0.738442
C	2.880107	1.008377	0.776519
C	1.637080	0.387999	-1.157979
C	3.848971	-0.686637	-0.914127
C	-1.686925	0.876395	-0.983914
C	0.715456	1.963606	0.426262
C	1.859750	1.856889	1.187231
C	-4.169048	0.073886	-0.018240
C	-2.856041	1.464704	-1.460115
C	-1.771894	-0.128367	-0.028445
C	-4.092135	1.067543	-0.984766
C	-3.006678	-0.522802	0.454256
C	3.453845	-4.134793	0.850265
C	-5.496584	-0.306831	0.557541
H	1.523578	-0.190471	-2.066144
H	-0.086656	2.622181	0.734568
H	1.951625	2.437395	2.093686
H	-0.877325	-0.620909	0.332537
H	-4.980577	1.548754	-1.370993
H	-3.041594	-1.306176	1.199425
H	4.485892	-4.119288	1.194426
H	2.828222	-4.628764	1.593764
H	3.386376	-4.670194	-0.094807

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.723078
S2	O9	1.473058
S2	C27	1.776120
S2	O8	1.472839
S2	N12	1.608744
F3	C28	1.337148
F4	C28	1.337347
F5	C28	1.342315
O6	C19	1.353258
O6	C15	1.369450
O7	C18	1.227441
O10	N13	1.209514
O11	N13	1.207294
N12	C18	1.330515
N13	C16	1.449237
C14	C16	1.389470
C14	C17	1.389171
C14	C18	1.515300
C15	C20	1.389122
C15	C17	1.381473
C16	C21	1.389167
C17	H29	1.082716
C19	C23	1.392734
C19	C24	1.389132
C20	H30	1.082662
C20	C21	1.378358
C21	H31	1.080319
C22	C26	1.389386
C22	C28	1.496269
C22	C25	1.388324
C23	C25	1.382614
C24	C26	1.383210
C24	H32	1.083125
C25	H33	1.081695
C26	H34	1.081744
C27	H35	1.088030
C27	H36	1.090047
C27	H37	1.088286

Solvation input


CPCM Dielectric	-0.10432827Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2296.04536805	Eh
Nuclear Repulsion	3043.44534563	Eh
Electronic Energy	-5339.49071368	Eh
One Electron Energy	-9239.95664269	Eh
Two Electron Energy	3900.46592901	Eh
Potential Energy	-4585.30040529	Eh
Kinetic Energy	2289.25503724	Eh
Virial Ratio	2.00296617

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	25.40072	-32.14083	-6.74012
y	-10.72026	11.99999	1.27973
z	4.84543	-4.58437	0.26106
μ [Debye]			17.45070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.04536805	Eh
Dispersion correction	-0.02173179	Eh
Final Single Point Energy	-2296.06709984	Eh
CPCM Dielectric	-0.10432827	Eh
Nuclear Repulsion	3043.44534563	Eh

Report data

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