Pyridalyl_CONF27_octanol

Title:	Pyridalyl_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352032
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H14Cl4F3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Pyridalyl_CONF27_octanol
Cl	-1.862678	1.368901	-2.897572
Cl	-0.135511	3.142661	1.883408
Cl	5.474309	1.591440	-0.195043
Cl	3.614865	0.363213	-2.009386
F	0.253123	-4.219391	-0.578115
F	0.659651	-3.924648	1.513735
F	-0.976121	-5.178531	0.897606
O	-1.807904	3.205268	-0.500399
O	-3.623634	0.397834	0.637340
O	1.624757	-1.101224	-0.343220
N	-2.018450	-0.870214	1.663409
C	-3.793565	2.765194	0.946167
C	-3.231007	3.038935	-0.436775
C	-3.405861	1.445159	1.584675
C	-0.998770	2.128575	-0.449098
C	-0.909167	1.178661	-1.469527
C	-0.116351	1.969343	0.615875
C	-2.851659	-0.683540	0.663450
C	0.813187	-0.025798	-0.315162
C	-0.032928	0.114113	-1.410189
C	0.786624	0.920598	0.700398
C	-2.977038	-1.580700	-0.407539
C	-1.237133	-2.861412	0.616881
C	-2.156034	-2.678878	-0.422062
C	-1.219518	-1.931180	1.635805
C	-0.326464	-4.038168	0.615863
C	2.612381	-1.249722	0.648671
C	3.712182	-0.231497	0.630094
C	4.182753	0.464370	-0.393274
H	-3.515666	3.562685	1.639075
H	-4.881112	2.817792	0.838887
H	-3.627449	3.989818	-0.791873
H	-3.568384	2.276146	-1.138699
H	-4.019153	1.262239	2.471188
H	-2.370214	1.451122	1.916331
H	0.010584	-0.604577	-2.218029
H	1.433435	0.859321	1.564252
H	-3.686483	-1.395973	-1.202574
H	-2.221490	-3.381002	-1.243874
H	-0.544067	-2.027886	2.477153
H	3.038499	-2.242834	0.490184
H	2.169301	-1.256574	1.649520
H	4.194655	-0.077590	1.588270

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	C16	1.727625
Cl2	C17	1.727334
Cl3	C29	1.725601
Cl4	C29	1.715968
F5	C26	1.339532
F6	C26	1.338463
F7	C26	1.342334
O8	C13	1.434203
O8	C15	1.347812
O9	C18	1.328908
O9	C14	1.428901
O10	C27	1.407587
O10	C19	1.347581
N11	C25	1.328421
N11	C18	1.314915
C12	H31	1.094091
C12	C14	1.516740
C12	H30	1.092402
C12	C13	1.517872
C13	H32	1.089697
C13	H33	1.090123
C14	H35	1.087472
C14	H34	1.093386
C15	C16	1.397011
C15	C17	1.392187
C16	C20	1.380065
C17	C21	1.386497
C18	C22	1.402724
C19	C20	1.390888
C19	C21	1.388428
C20	H36	1.082134
C21	H37	1.080908
C22	H38	1.081442
C22	C24	1.371223
C23	C24	1.398964
C23	C25	1.379800
C23	C26	1.487976
C24	H39	1.082884
C25	H40	1.083260
C27	C28	1.498896
C27	H42	1.094562
C27	H41	1.092230
C28	H43	1.083775
C28	C29	1.323990

Solvation input


CPCM Dielectric	-0.02473779Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-3115.26879463	Eh
Nuclear Repulsion	3801.12828434	Eh
Electronic Energy	-6916.39707897	Eh
One Electron Energy	-11859.84388073	Eh
Two Electron Energy	4943.44680176	Eh
Potential Energy	-6222.99582240	Eh
Kinetic Energy	3107.72702777	Eh
Virial Ratio	2.00242678
Dispersion correction	-0.033037155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.12274	25.29345	-0.82929
y	8.66596	-9.16744	-0.50148
z	10.28201	-9.32521	0.95680
μ [Debye]			3.46157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.26879463	Eh
Final Single Point Energy	-3115.30183179
CPCM Dielectric	-0.02473779	Eh
Nuclear Repulsion	3801.12828434	Eh
Dispersion correction	-0.033037155	Eh

Report data

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