picolinafen_CONF2_gas

Title:	picolinafen_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358071
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_gas
H	2.397148	1.319612	-1.711374
C	2.248022	1.602540	-0.678030
C	1.493874	2.714893	-0.333504
C	0.813528	3.532948	-1.390270
C	1.317131	3.056963	1.002299
C	1.904573	2.286029	1.990874
C	2.661753	1.173860	1.657795
H	3.123702	0.568572	2.426529
C	2.827909	0.844467	0.324549
O	3.612610	-0.231919	-0.013495
F	1.326166	3.325490	-2.603990
F	0.904579	4.840899	-1.134646
F	-0.493269	3.238805	-1.456524
H	1.771052	2.552117	3.030446
C	1.136366	-2.716068	-0.009392
C	3.020686	-1.442480	-0.090338
C	3.834801	-2.549841	-0.331282
C	3.216965	-3.780610	-0.404273
H	3.807897	-4.667609	-0.589390
C	1.838405	-3.882061	-0.237140
H	1.323557	-4.829987	-0.284822
H	0.732526	3.924149	1.277946
O	-0.964514	-3.797363	0.183321
N	-0.889261	-1.509058	0.278114
F	-6.076013	0.249726	0.813214
C	-4.820717	-0.197257	0.679494
C	-3.804869	0.703349	0.426403
H	-4.019234	1.758939	0.329866
C	-2.511761	0.231961	0.291052
H	-1.716525	0.936910	0.075948
C	-2.225407	-1.128664	0.410763
C	-3.267669	-2.020411	0.661499
C	-4.564534	-1.547967	0.794856
H	-5.374539	-2.237653	0.990611
H	4.902656	-2.434960	-0.452466
C	-0.358467	-2.747393	0.162932
H	-0.208244	-0.761957	0.235551
N	1.725435	-1.523912	0.059711
H	-3.076765	-3.077261	0.751411

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	1.081705
C2	C9	1.384236
C2	C3	1.387360
C3	C5	1.390187
C3	C4	1.499613
C4	F12	1.335803
C4	F13	1.341129
C4	F11	1.333774
C5	C6	1.384452
C5	H22	1.081553
C6	C7	1.386067
C6	H14	1.081361
C7	H8	1.081999
C7	C9	1.383348
C9	O10	1.374277
O10	C16	1.349717
C15	N38	1.331546
C15	C20	1.379952
C15	C36	1.505059
C16	N38	1.306454
C16	C17	1.395380
C17	H35	1.080832
C17	C18	1.379073
C18	H19	1.081775
C18	C20	1.392355
C20	H21	1.079771
O23	C36	1.212496
N24	C31	1.395558
N24	C36	1.352214
N24	H37	1.011808
F25	C26	1.339195
C26	C27	1.380976
C26	C33	1.379622
C27	C29	1.382988
C27	H28	1.081454
C29	H30	1.084262
C29	C31	1.395575
C31	C32	1.394414
C32	H39	1.077711
C32	C33	1.386667
C33	H34	1.081709

Total SCF energy

	Value	Units
Total Energy	-1390.76032804	Eh
Nuclear Repulsion	2396.80657032	Eh
Electronic Energy	-3787.56689836	Eh
One Electron Energy	-6669.30108697	Eh
Two Electron Energy	2881.73418861	Eh
Potential Energy	-2776.26159073	Eh
Kinetic Energy	1385.50126269	Eh
Virial Ratio	2.00379579
Dispersion correction	-0.018360326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.84403	-4.89612	1.94791
y	-18.14130	18.11188	-0.02942
z	9.98013	-9.38525	0.59487
μ [Debye]			5.17748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1390.76032804	Eh
Final Single Point Energy	-1390.77868837
Nuclear Repulsion	2396.80657032	Eh
Dispersion correction	-0.018360326	Eh

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