picolinafen_CONF8_gas

Title:	picolinafen_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358066
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_CONF8_gas
H	3.194792	1.878892	1.508118
C	2.496960	1.968070	0.686514
C	1.837580	3.160376	0.425065
C	2.057845	4.351764	1.312108
C	0.946297	3.247961	-0.635489
C	0.742946	2.142065	-1.445042
C	1.413183	0.951990	-1.211219
H	1.266216	0.111350	-1.873578
C	2.283334	0.870491	-0.132667
O	3.049539	-0.230572	0.134823
F	1.113569	4.439513	2.255865
F	2.024269	5.494948	0.620832
F	3.236922	4.299670	1.937085
H	0.064997	2.210503	-2.285156
C	0.825606	-2.950161	0.001960
C	2.562040	-1.486568	0.121911
C	3.496465	-2.516038	0.255449
C	3.018984	-3.808351	0.262890
H	3.707790	-4.636047	0.365670
C	1.654063	-4.046067	0.130815
H	1.243588	-5.044551	0.122135
H	0.424413	4.170718	-0.847408
O	-1.131011	-4.265278	-0.206060
N	-1.333843	-1.986512	-0.285646
F	-6.673403	-0.913398	-1.083448
C	-5.378882	-1.193449	-0.889110
C	-4.968339	-2.509027	-0.837085
H	-5.690265	-3.306104	-0.953634
C	-3.630364	-2.810037	-0.634178
H	-3.320606	-3.841038	-0.593011
C	-2.700377	-1.781057	-0.484902
C	-3.141926	-0.458700	-0.542238
C	-4.476934	-0.158198	-0.743102
H	-4.811493	0.869407	-0.782955
H	4.549781	-2.292870	0.348859
C	-0.655012	-3.150858	-0.170578
H	-0.756886	-1.159294	-0.210038
N	1.277577	-1.696551	0.005617
H	-2.432706	0.352869	-0.424721

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	1.081645
C2	C9	1.386136
C2	C3	1.387347
C3	C5	1.388103
C3	C4	1.501588
C4	F11	1.337922
C4	F13	1.335490
C4	F12	1.336361
C5	H22	1.081089
C5	C6	1.385545
C6	H14	1.081707
C6	C7	1.385702
C7	H8	1.080275
C7	C9	1.388193
C9	O10	1.367831
O10	C16	1.347348
C15	C36	1.504087
C15	C20	1.379839
C15	N38	1.332602
C16	N38	1.306699
C16	C17	1.396707
C17	C18	1.377721
C17	H35	1.080742
C18	H19	1.081711
C18	C20	1.391748
C20	H21	1.079600
O23	C36	1.212339
N24	C31	1.396184
N24	C36	1.352684
N24	H37	1.011378
F25	C26	1.338649
C26	C33	1.380787
C26	C27	1.379129
C27	C29	1.386346
C27	H28	1.081708
C29	C31	1.394976
C29	H30	1.077315
C31	C32	1.395307
C32	H39	1.084181
C32	C33	1.383074
C33	H34	1.081430

Total SCF energy

	Value	Units
Total Energy	-1390.75961996	Eh
Nuclear Repulsion	2320.11276458	Eh
Electronic Energy	-3710.87238454	Eh
One Electron Energy	-6515.69560459	Eh
Two Electron Energy	2804.82322005	Eh
Potential Energy	-2776.25275697	Eh
Kinetic Energy	1385.49313701	Eh
Virial Ratio	2.00380116
Dispersion correction	-0.017259922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.14243	3.46871	1.32628
y	-22.38491	22.15518	-0.22973
z	-8.85260	8.37015	-0.48245
μ [Debye]			3.63446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.75961996	Eh
Final Single Point Energy	-1390.77687988
Nuclear Repulsion	2320.11276458	Eh
Dispersion correction	-0.017259922	Eh

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