isoflucypram_CONF50_octanol

Title:	isoflucypram_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422360
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H21ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
isoflucypram_CONF50_octanol
Cl	2.817004	3.746145	-1.949015
F	-1.217477	0.597545	2.236725
F	-5.235097	-0.581686	-1.700361
F	-3.443875	-1.817488	-1.954648
O	-0.845021	0.088143	-1.936421
N	0.158702	-1.108924	-0.297568
N	-3.427344	0.559802	1.625206
N	-4.201129	0.266936	0.578324
C	0.087724	-1.802499	0.953962
C	-1.054782	-2.724776	1.234162
C	0.300516	-3.285938	0.958660
C	1.428121	-1.143405	-1.020497
C	-0.856849	-0.370950	-0.801295
C	2.346185	-0.005426	-0.631080
C	3.288505	-0.092590	0.402538
C	-2.033767	-0.108143	0.049566
C	3.538332	-1.353702	1.203644
C	2.216663	1.185670	-1.348249
C	-3.380036	-0.118013	-0.370062
C	4.066339	1.032824	0.680262
C	-2.142592	0.342553	1.339593
C	2.999065	2.280998	-1.039532
C	4.894306	-1.960870	0.843795
C	3.429374	-1.112884	2.708348
C	3.933386	2.218055	-0.019561
C	-3.881472	-0.548140	-1.704930
C	-3.982811	1.049265	2.866761
H	0.503705	-1.271078	1.803639
H	-1.808034	-2.849999	0.467244
H	-1.439562	-2.747832	2.245459
H	0.874975	-3.702702	1.775895
H	0.448222	-3.779554	0.006067
H	1.226454	-1.098643	-2.088997
H	1.890578	-2.111795	-0.841831
H	2.778964	-2.092278	0.948328
H	1.500976	1.246840	-2.157110
H	4.808483	0.991413	1.468018
H	5.717403	-1.289162	1.096710
H	5.053932	-2.894830	1.385987
H	4.963411	-2.182201	-0.222438
H	2.480687	-0.646001	2.978123
H	3.495862	-2.059143	3.248081
H	4.228919	-0.471491	3.083586
H	4.553072	3.070608	0.223707
H	-3.551600	0.090452	-2.523134
H	-3.581837	2.031222	3.109089
H	-5.057129	1.129835	2.737282
H	-3.776008	0.359595	3.682529

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	C22	1.734059
F2	C21	1.313661
F3	C26	1.354048
F4	C26	1.365685
O5	C13	1.224507
N6	C13	1.352660
N6	C9	1.432624
N6	C12	1.461246
N7	C27	1.445537
N7	C21	1.333926
N7	N8	1.334345
N8	C19	1.312180
C9	H28	1.085080
C9	C11	1.498631
C9	C10	1.494800
C10	H29	1.082235
C10	H30	1.082270
C10	C11	1.492527
C11	H31	1.082390
C11	H32	1.083008
C12	H34	1.087919
C12	H33	1.088286
C12	C14	1.513104
C13	C16	1.475862
C14	C18	1.396358
C14	C15	1.401403
C15	C20	1.395963
C15	C17	1.514790
C16	C19	1.410186
C16	C21	1.370817
C17	H35	1.089642
C17	C24	1.527743
C17	C23	1.528663
C18	H36	1.081760
C18	C22	1.381015
C19	C26	1.489403
C20	C25	1.382824
C20	H37	1.083075
C22	C25	1.384651
C23	H40	1.091153
C23	H38	1.092083
C23	H39	1.091666
C24	H41	1.091222
C24	H42	1.091393
C24	H43	1.091541
C25	H44	1.081682
C26	H45	1.089070
C27	H48	1.088067
C27	H47	1.085088
C27	H46	1.087999

Solvation input


CPCM Dielectric	-0.02963328Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1736.01088160	Eh
Nuclear Repulsion	2786.64755540	Eh
Electronic Energy	-4522.65843700	Eh
One Electron Energy	-7922.75760186	Eh
Two Electron Energy	3400.09916487	Eh
Potential Energy	-3466.17610188	Eh
Kinetic Energy	1730.16522028	Eh
Virial Ratio	2.00337867
Dispersion correction	-0.027631121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.01323	-27.69587	1.31737
y	-22.27746	21.20328	-1.07418
z	25.02895	-21.65649	3.37247
μ [Debye]			9.59940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1736.0108816	Eh
Final Single Point Energy	-1736.03851272
CPCM Dielectric	-0.02963328	Eh
Nuclear Repulsion	2786.6475554	Eh
Dispersion correction	-0.027631121	Eh

Report data

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