fomesafen_CONF23_octanol

Title:	fomesafen_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363507
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H10ClF3N2O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
fomesafen_CONF23_octanol
Cl	-1.222309	-0.099795	-2.587496
S	2.432855	2.288455	-0.286042
F	-5.796492	0.358589	1.729769
F	-4.628621	2.048295	1.097878
F	-5.948551	1.078441	-0.293377
O	-0.791248	-2.418765	-0.843489
O	2.185847	0.160448	2.913299
O	3.192522	3.515535	-0.168456
O	2.908515	1.208325	-1.124725
O	4.629844	-0.138971	1.175564
O	5.287263	-1.928297	0.216461
N	2.281787	1.706497	1.288045
N	4.419782	-1.167322	0.570528
C	2.022253	-0.684035	0.724772
C	0.455538	-2.066661	-0.455695
C	3.051136	-1.489023	0.252108
C	0.716668	-0.983738	0.379801
C	2.212137	0.412709	1.733520
C	-1.846868	-1.638861	-0.469693
C	1.490253	-2.865496	-0.927710
C	2.787794	-2.575565	-0.569612
C	-3.977873	-0.055505	0.291760
C	-2.167651	-0.503247	-1.206738
C	-2.604392	-1.990960	0.630302
C	-3.231173	0.293143	-0.828318
C	-3.676367	-1.200839	1.012330
C	0.767182	2.684455	-0.724990
C	-5.092714	0.852679	0.710047
H	-0.086443	-0.372916	0.773136
H	1.276956	-3.705610	-1.574863
H	3.591401	-3.191590	-0.946161
H	2.379000	2.414904	2.011549
H	-2.351117	-2.880926	1.191504
H	-3.463422	1.178797	-1.406265
H	-4.254283	-1.491003	1.878211
H	0.390319	3.447006	-0.046107
H	0.770256	3.067020	-1.745541
H	0.149520	1.791144	-0.665206

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.721319
S2	O8	1.447980
S2	O9	1.447868
S2	C27	1.767472
S2	N12	1.685006
F3	C28	1.333890
F4	C28	1.339885
F5	C28	1.338015
O6	C15	1.352345
O6	C19	1.364664
O7	C18	1.206733
O10	N13	1.211487
O11	N13	1.207050
N12	H32	1.017226
N12	C18	1.370105
N13	C16	1.441553
C14	C17	1.383249
C14	C16	1.389251
C14	C18	1.502157
C15	C17	1.392467
C15	C20	1.389810
C16	C21	1.387496
C17	H29	1.082960
C19	C24	1.381233
C19	C23	1.391315
C20	C21	1.376919
C20	H30	1.081709
C21	H31	1.080306
C22	C28	1.497542
C22	C25	1.390572
C22	C26	1.386332
C23	C25	1.381491
C24	H33	1.082190
C24	C26	1.385412
C25	H34	1.082749
C26	H35	1.080709
C27	H37	1.089904
C27	H36	1.088298
C27	H38	1.087697

Solvation input


CPCM Dielectric	-0.04858126Eh
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	-2296.51337456	Eh
Nuclear Repulsion	3159.05220334	Eh
Electronic Energy	-5455.56557790	Eh
One Electron Energy	-9442.47076907	Eh
Two Electron Energy	3986.90519117	Eh
Potential Energy	-4586.19248359	Eh
Kinetic Energy	2289.67910903	Eh
Virial Ratio	2.00298481
Dispersion correction	-0.024215754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.71598	-19.61428	-3.89830
y	-3.01341	2.39253	-0.62088
z	0.50758	-1.21940	-0.71182
μ [Debye]			10.19540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.51337456	Eh
Final Single Point Energy	-2296.53759031
CPCM Dielectric	-0.04858126	Eh
Nuclear Repulsion	3159.05220334	Eh
Dispersion correction	-0.024215754	Eh

Report data

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