flutianil_CONF2_octanol

Title:	flutianil_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401599
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14F4N2OS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
flutianil_CONF2_octanol
S	-0.063179	1.418914	2.334657
S	0.838504	2.457456	-0.457989
F	3.577774	3.004767	-0.894277
F	3.881074	-2.997080	0.663052
F	1.757929	-2.688418	0.790202
F	2.672830	-3.115825	-1.106385
O	-1.695060	-1.574254	-0.390444
N	-2.208217	0.497390	1.272562
N	-1.823605	1.158422	-2.546510
C	-2.253313	-0.027451	2.637277
C	-1.388568	0.894754	3.466126
C	-1.074566	1.127782	0.940365
C	-3.186902	0.055108	0.346024
C	-2.918281	-1.035548	-0.490127
C	-0.637963	1.528335	-0.305819
C	-4.420117	0.683590	0.310877
C	-3.903411	-1.463755	-1.374215
C	-5.403395	0.248232	-0.563973
C	-5.133756	-0.822338	-1.402504
C	2.120737	1.232812	-0.473162
C	1.941007	-0.122214	-0.240617
C	3.039263	-0.974405	-0.201546
C	3.412506	1.694855	-0.678425
C	-1.323301	1.297956	-1.512245
C	4.322210	-0.485217	-0.413999
C	4.510230	0.865069	-0.659197
C	2.837511	-2.438717	0.040062
C	-1.298120	-2.524767	-1.363575
H	-1.873282	-1.052670	2.649385
H	-3.281922	-0.033503	2.993595
H	-1.935714	1.772775	3.807200
H	-0.953319	0.388689	4.324880
H	-4.599836	1.523172	0.970716
H	-3.725175	-2.290116	-2.048627
H	-6.364095	0.743821	-0.592971
H	-5.888528	-1.169407	-2.096318
H	0.938529	-0.501704	-0.090728
H	5.185186	-1.136028	-0.390075
H	5.499757	1.269714	-0.826547
H	-0.261949	-2.771903	-1.150625
H	-1.361939	-2.116124	-2.374820
H	-1.891851	-3.440000	-1.305856

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	C12	1.746915
S1	C11	1.819786
S2	C20	1.773162
S2	C15	1.751107
F3	C23	1.337825
F4	C27	1.337501
F5	C27	1.338117
F6	C27	1.341617
O7	C28	1.417046
O7	C14	1.340302
N8	C10	1.462853
N8	C13	1.418418
N8	C12	1.338997
N9	C24	1.157358
C10	C11	1.511700
C10	H29	1.093455
C10	H30	1.088593
C11	H31	1.089321
C11	H32	1.087659
C12	C15	1.379869
C13	C16	1.384574
C13	C14	1.400299
C14	C17	1.391206
C15	C24	1.406494
C16	C18	1.386266
C16	H33	1.082859
C17	H34	1.081421
C17	C19	1.387791
C18	H35	1.081385
C18	C19	1.386348
C19	H36	1.082366
C20	C23	1.387186
C20	C21	1.386534
C21	C22	1.390655
C21	H37	1.082332
C22	C27	1.497761
C22	C25	1.389386
C23	C26	1.376195
C25	H38	1.081136
C25	C26	1.385188
C26	H39	1.082085
C28	H40	1.086312
C28	H42	1.092474
C28	H41	1.092556

Solvation input


CPCM Dielectric	-0.03388548Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-2113.09254063	Eh
Nuclear Repulsion	3106.58637232	Eh
Electronic Energy	-5219.67891295	Eh
One Electron Energy	-9087.05095223	Eh
Two Electron Energy	3867.37203928	Eh
Potential Energy	-4219.73628807	Eh
Kinetic Energy	2106.64374744	Eh
Virial Ratio	2.00306117
Dispersion correction	-0.025815400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.71174	29.72479	-0.98696
y	-3.02590	1.60324	-1.42267
z	3.93148	-0.94418	2.98729
μ [Debye]			8.77637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2113.09254063	Eh
Final Single Point Energy	-2113.11835603
CPCM Dielectric	-0.03388548	Eh
Nuclear Repulsion	3106.58637232	Eh
Dispersion correction	-0.025815400	Eh

Report data

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