picolinafen_CONF6_octanol

Title:	picolinafen_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358059
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_CONF6_octanol
H	3.092181	1.876018	1.499660
C	2.415584	1.948932	0.657527
C	1.707399	3.113376	0.390002
C	1.927069	4.331432	1.233718
C	0.843384	3.178485	-0.695520
C	0.707048	2.073352	-1.521348
C	1.421488	0.910507	-1.281176
H	1.323279	0.070281	-1.954265
C	2.266512	0.856167	-0.181211
O	3.064551	-0.224898	0.089415
F	2.359079	4.035204	2.463053
F	0.811333	5.055546	1.373547
F	2.845382	5.143721	0.689781
H	0.042553	2.120991	-2.373803
C	0.850057	-2.954451	0.087735
C	2.584947	-1.485366	0.120053
C	3.528555	-2.507675	0.245698
C	3.055786	-3.799759	0.299767
H	3.749718	-4.623746	0.398462
C	1.685912	-4.044021	0.217860
H	1.296818	-5.051049	0.245076
H	0.283020	4.077410	-0.914764
O	-1.127297	-4.263381	0.000100
N	-1.303271	-1.995980	-0.226081
F	-6.629449	-0.846855	-1.019920
C	-5.335517	-1.149353	-0.822386
C	-4.417113	-0.126695	-0.689634
H	-4.728176	0.908367	-0.742117
C	-3.087667	-0.449090	-0.486598
H	-2.362562	0.349646	-0.382701
C	-2.669708	-1.780019	-0.416318
C	-3.618536	-2.793563	-0.553497
C	-4.953344	-2.472135	-0.758175
H	-5.686600	-3.260526	-0.867919
H	4.585385	-2.284589	0.299051
C	-0.632155	-3.149309	-0.047222
H	-0.721613	-1.164944	-0.213998
N	1.298818	-1.699541	0.052281
H	-3.339055	-3.833258	-0.510949

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	1.082722
C2	C3	1.388894
C2	C9	1.385583
C3	C5	1.388927
C3	C4	1.497923
C4	F13	1.341260
C4	F11	1.336281
C4	F12	1.337445
C5	H22	1.081731
C5	C6	1.386325
C6	H14	1.081898
C6	C7	1.385755
C7	H8	1.081052
C7	C9	1.388143
C9	O10	1.370696
O10	C16	1.348977
C15	C20	1.379402
C15	N38	1.333208
C15	C36	1.501045
C16	N38	1.305600
C16	C17	1.396889
C17	C18	1.376922
C17	H35	1.081436
C18	H19	1.081775
C18	C20	1.393889
C20	H21	1.079926
O23	C36	1.220066
N24	C31	1.396417
N24	H37	1.014442
N24	C36	1.346312
F25	C26	1.343423
C26	C27	1.380912
C26	C33	1.378380
C27	H28	1.082067
C27	C29	1.382964
C29	H30	1.083767
C29	C31	1.396782
C31	C32	1.395122
C32	H39	1.077444
C32	C33	1.388136
C33	H34	1.082252

Solvation input


CPCM Dielectric	-0.02668876Eh
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	-1390.77952503	Eh
Nuclear Repulsion	2325.85985048	Eh
Electronic Energy	-3716.63937552	Eh
One Electron Energy	-6527.37334593	Eh
Two Electron Energy	2810.73397042	Eh
Potential Energy	-2776.23901191	Eh
Kinetic Energy	1385.45948688	Eh
Virial Ratio	2.00383991
Dispersion correction	-0.017435603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63730	3.34319	1.70589
y	-22.56011	22.53384	-0.02627
z	-8.61921	7.80572	-0.81349
μ [Debye]			4.80428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.77952503	Eh
Final Single Point Energy	-1390.79696064
CPCM Dielectric	-0.02668876	Eh
Nuclear Repulsion	2325.85985048	Eh
Dispersion correction	-0.017435603	Eh

Report data

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