picolinafen_CONF2_octanol

Title:	picolinafen_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358063
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H12F4N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
picolinafen_CONF2_octanol
H	2.020594	0.866310	-1.510888
C	2.084716	1.378902	-0.559550
C	1.384570	2.555038	-0.325376
C	0.469241	3.082006	-1.388220
C	1.488021	3.209454	0.896875
C	2.300498	2.679748	1.886246
C	2.995605	1.499407	1.671297
H	3.626813	1.081067	2.444959
C	2.883241	0.862392	0.448188
O	3.639156	-0.266999	0.239332
F	0.950969	2.879933	-2.619792
F	0.248167	4.393559	-1.265064
F	-0.730919	2.482559	-1.343171
H	2.388105	3.187490	2.837148
C	1.125794	-2.701882	-0.031705
C	3.026946	-1.457879	0.071693
C	3.841188	-2.566302	-0.169853
C	3.214787	-3.780881	-0.340541
H	3.804475	-4.668651	-0.525952
C	1.824474	-3.865343	-0.276662
H	1.317243	-4.808517	-0.417709
H	0.950250	4.127714	1.088837
O	-1.010268	-3.733688	-0.133195
N	-0.895549	-1.484268	0.251261
F	-6.064425	0.334798	0.784888
C	-4.811210	-0.130124	0.647496
C	-3.749005	0.700775	0.944853
H	-3.916291	1.714941	1.283200
C	-2.462739	0.212312	0.805386
H	-1.625289	0.857222	1.044158
C	-2.231049	-1.095193	0.372736
C	-3.321634	-1.911709	0.073450
C	-4.613707	-1.423650	0.213340
H	-5.457699	-2.059405	-0.020997
H	4.917138	-2.467568	-0.217969
C	-0.374489	-2.705002	0.024697
H	-0.206591	-0.751605	0.381368
N	1.725722	-1.525524	0.146833
H	-3.187213	-2.923234	-0.273209

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.082546
C2	C9	1.385626
C2	C3	1.388646
C3	C5	1.390273
C3	C4	1.498386
C4	F11	1.337784
C4	F12	1.335744
C4	F13	1.342293
C5	C6	1.385483
C5	H22	1.081318
C6	C7	1.386572
C6	H14	1.081523
C7	H8	1.082582
C7	C9	1.383622
C9	O10	1.374974
O10	C16	1.349481
C15	N38	1.332519
C15	C20	1.379057
C15	C36	1.501346
C16	C17	1.396401
C16	N38	1.305146
C17	H35	1.081541
C17	C18	1.377213
C18	H19	1.081779
C18	C20	1.394340
C20	H21	1.080164
O23	C36	1.219565
N24	H37	1.014094
N24	C31	1.396315
N24	C36	1.346487
F25	C26	1.343718
C26	C27	1.380976
C26	C33	1.378662
C27	C29	1.382942
C27	H28	1.082126
C29	H30	1.083625
C29	C31	1.396580
C31	C32	1.394864
C32	C33	1.388245
C32	H39	1.077694
C33	H34	1.082322

Solvation input


CPCM Dielectric	-0.02687321Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
O	1.6280
F	1.7300
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1390.78013656	Eh
Nuclear Repulsion	2415.86207580	Eh
Electronic Energy	-3806.64221236	Eh
One Electron Energy	-6707.81171663	Eh
Two Electron Energy	2901.16950428	Eh
Potential Energy	-2776.24886930	Eh
Kinetic Energy	1385.46873274	Eh
Virial Ratio	2.00383365
Dispersion correction	-0.018578750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.31146	-6.55270	2.75876
y	-15.19256	15.60248	0.40992
z	10.08446	-9.11037	0.97409
μ [Debye]			7.50914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.78013656	Eh
Final Single Point Energy	-1390.79871531
CPCM Dielectric	-0.02687321	Eh
Nuclear Repulsion	2415.8620758	Eh
Dispersion correction	-0.018578750	Eh

Report data

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