sedaxane_cis_CONF14_gas

Title:	sedaxane_cis_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/217662
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H19F2N3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

43
sedaxane_cis_CONF14_gas
F	1.647538	2.032963	-0.058923
F	1.269380	1.130082	-2.007092
O	0.756358	-2.511404	1.167155
N	-0.232695	-0.786075	0.061063
N	4.358493	-1.291525	-0.191327
N	4.085183	-0.106096	-0.711523
C	-1.633962	2.196940	-0.554769
C	-1.599946	2.322753	0.932065
C	-2.071008	0.912027	-1.229536
C	-2.910038	2.149358	-1.326505
C	-2.808673	2.167744	1.797753
C	-2.199600	3.520558	1.608087
C	-2.524314	-0.253022	-0.418629
C	-1.594989	-1.078078	0.240777
C	-3.875328	-0.548734	-0.308392
C	-2.052492	-2.137323	1.025470
C	-4.332280	-1.607624	0.458334
C	-3.411095	-2.389560	1.130764
C	0.837594	-1.509694	0.484055
C	2.190988	-1.066880	0.056104
C	2.785153	0.052838	-0.577158
C	3.265410	-1.900382	0.283476
C	2.237167	1.339132	-1.066636
C	5.715840	-1.780837	-0.169250
H	-0.821066	2.719153	-1.046465
H	-0.676716	1.960517	1.371413
H	-1.530378	0.652946	-2.137195
H	-3.847251	2.178925	-0.785062
H	-2.948689	2.660763	-2.279233
H	-2.677112	1.665870	2.746873
H	-3.767760	1.965590	1.340072
H	-2.732742	4.228251	0.985396
H	-1.664072	3.973600	2.432045
H	-4.584970	0.071805	-0.840483
H	-1.355621	-2.766411	1.550639
H	-5.391690	-1.814553	0.528221
H	-0.053114	0.006216	-0.532788
H	-3.742153	-3.216556	1.745227
H	3.291929	-2.872805	0.746751
H	3.020536	1.955850	-1.510711
H	5.783086	-2.746161	-0.667533
H	6.338659	-1.065216	-0.695905
H	6.074872	-1.880443	0.853824

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C23	1.358142
F2	C23	1.365566
O3	C19	1.215174
N4	C14	1.404780
N4	C19	1.359436
N4	H37	1.006297
N5	C24	1.443019
N5	C22	1.338273
N5	N6	1.323081
N6	C21	1.316583
C7	C9	1.515692
C7	C8	1.492535
C7	C10	1.492049
C7	H25	1.084099
C8	C12	1.500442
C8	C11	1.494813
C8	H26	1.084710
C9	C10	1.498120
C9	C13	1.490099
C9	H27	1.087772
C10	H28	1.082776
C10	H29	1.081998
C11	C12	1.495677
C11	H31	1.081751
C11	H30	1.081672
C12	H32	1.082965
C12	H33	1.082102
C13	C14	1.406833
C13	C15	1.387385
C14	C16	1.395368
C15	C17	1.384891
C15	H34	1.082488
C16	C18	1.385826
C16	H35	1.075725
C17	C18	1.382812
C17	H36	1.081690
C18	H38	1.082168
C19	C20	1.486910
C20	C21	1.416976
C20	C22	1.378697
C21	C23	1.481361
C22	H39	1.077466
C23	H40	1.091426
C24	H43	1.088809
C24	H41	1.088420
C24	H42	1.085073

Total SCF energy

	Value	Units
Total Energy	-1136.58678224	Eh
Nuclear Repulsion	2123.07110546	Eh
Electronic Energy	-3259.65788771	Eh
One Electron Energy	-5770.17612097	Eh
Two Electron Energy	2510.51823326	Eh
Potential Energy	-2268.52332624	Eh
Kinetic Energy	1131.93654399	Eh
Virial Ratio	2.00410821
Dispersion correction	-0.022486910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.38838	14.88305	1.49466
y	4.13892	-4.11531	0.02361
z	5.50221	-5.94624	-0.44403
μ [Debye]			3.96369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1136.58678224	Eh
Nuclear Repulsion	2123.07110546	Eh
Dispersion correction	-0.022486910	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License