picolinafen_CONF1_gas

Title:	picolinafen_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358072
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_CONF1_gas
H	2.146491	0.916402	1.500120
C	2.154734	1.380468	0.522824
C	1.393015	2.509712	0.263486
C	0.573310	3.097838	1.373670
C	1.417924	3.101171	-0.993970
C	2.205460	2.549521	-1.990821
C	2.953577	1.407354	-1.748820
H	3.556691	0.962648	-2.529088
C	2.921691	0.832233	-0.491468
O	3.691047	-0.279726	-0.259020
F	1.305233	3.907103	2.145872
F	0.069260	2.146866	2.166501
F	-0.456038	3.811891	0.910772
H	2.226588	3.005216	-2.971185
C	1.149633	-2.659841	0.173961
C	3.069041	-1.448978	0.005081
C	3.864199	-2.541204	0.352663
C	3.217861	-3.731907	0.610405
H	3.793186	-4.605419	0.886406
C	1.830589	-3.808704	0.522809
H	1.293300	-4.723631	0.722508
H	0.829440	3.983253	-1.203591
O	-0.984230	-3.685176	0.244479
N	-0.859575	-1.444231	-0.211416
F	-6.033260	0.313111	-0.879905
C	-4.780674	-0.131441	-0.713979
C	-3.737786	0.773433	-0.693241
H	-3.927653	1.831971	-0.806846
C	-2.448759	0.303258	-0.518427
H	-1.630431	1.013825	-0.492108
C	-2.192826	-1.060216	-0.367892
C	-3.262356	-1.954992	-0.390523
C	-4.554679	-1.483715	-0.563818
H	-5.385370	-2.176278	-0.581810
H	4.938747	-2.444605	0.416473
C	-0.351813	-2.665087	0.073518
H	-0.163206	-0.717497	-0.312290
N	1.767097	-1.509373	-0.081618
H	-3.095988	-3.012890	-0.272251

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	1.081912
C2	C9	1.384765
C2	C3	1.386602
C3	C5	1.389834
C3	C4	1.500106
C4	F12	1.336785
C4	F13	1.335554
C4	F11	1.336756
C5	C6	1.385006
C5	H22	1.080890
C6	C7	1.386647
C6	H14	1.081304
C7	C9	1.383009
C7	H8	1.081817
C9	O10	1.372003
O10	C16	1.350478
C15	N38	1.330473
C15	C20	1.380320
C15	C36	1.504811
C16	N38	1.306225
C16	C17	1.395008
C17	H35	1.080767
C17	C18	1.379115
C18	H19	1.081757
C18	C20	1.392155
C20	H21	1.079653
O23	C36	1.212337
N24	H37	1.011557
N24	C36	1.352590
N24	C31	1.396249
F25	C26	1.339451
C26	C27	1.380885
C26	C33	1.379227
C27	C29	1.383190
C27	H28	1.081415
C29	H30	1.084094
C29	C31	1.395430
C31	C32	1.394644
C32	C33	1.386446
C32	H39	1.077411
C33	H34	1.081672

Total SCF energy

	Value	Units
Total Energy	-1390.75987302	Eh
Nuclear Repulsion	2420.74290588	Eh
Electronic Energy	-3811.50277890	Eh
One Electron Energy	-6717.20333025	Eh
Two Electron Energy	2905.70055135	Eh
Potential Energy	-2776.27186247	Eh
Kinetic Energy	1385.51198944	Eh
Virial Ratio	2.00378769
Dispersion correction	-0.018767659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.50574	-6.44943	2.05631
y	-15.42953	15.50193	0.07241
z	-9.67467	8.99745	-0.67722
μ [Debye]			5.50596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.75987302	Eh
Final Single Point Energy	-1390.77864068
Nuclear Repulsion	2420.74290588	Eh
Dispersion correction	-0.018767659	Eh

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