indaziflam_CONF2_gas

Title:	indaziflam_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371626
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20FN5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
indaziflam_CONF2_gas
F	3.116440	2.275470	-1.393454
N	-0.132318	-0.454733	0.899410
N	1.725189	0.302552	-0.228933
N	1.818166	-1.588136	1.195466
N	3.760784	-0.850362	0.055532
N	3.805950	-2.687608	1.414046
C	-1.333467	1.672823	1.461900
C	-1.001860	0.584095	0.417756
C	-2.699104	2.213421	1.007144
C	-2.363734	0.083945	0.013170
C	-3.333794	1.020911	0.348877
C	-0.248880	2.718559	1.630439
C	-2.697669	-1.103022	-0.608227
C	-4.660503	0.764962	0.057736
C	-4.033601	-1.376085	-0.903994
C	-4.998849	-0.432537	-0.563026
C	1.173753	-0.578362	0.613389
C	-4.412354	-2.660104	-1.584725
C	3.007604	0.107289	-0.452994
C	3.101678	-1.679976	0.876303
C	3.694259	1.024257	-1.432717
C	3.595027	0.460737	-2.836632
H	-1.487973	1.158248	2.418419
H	-0.501667	1.042717	-0.440317
H	-2.566335	3.024950	0.282303
H	-3.286171	2.620659	1.832369
H	-0.534139	3.467043	2.370922
H	-0.049728	3.233891	0.689677
H	0.689060	2.270241	1.957981
H	-0.498283	-1.115081	1.566041
H	-1.926581	-1.823716	-0.860036
H	-5.434015	1.477727	0.316839
H	-3.972321	-3.523734	-1.084774
H	-5.491933	-2.803714	-1.600462
H	-4.065430	-2.676710	-2.619541
H	4.742307	1.121393	-1.137161
H	4.070870	-0.518067	-2.882262
H	4.093950	1.115739	-3.550598
H	2.552005	0.352072	-3.134253
H	4.793037	-2.742276	1.249594
H	3.376619	-3.290862	2.089487
H	-6.039548	-0.640017	-0.782025

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	C21	1.378750
N2	H30	1.007168
N2	C17	1.342726
N2	C8	1.437796
N3	C19	1.316404
N3	C17	1.337758
N4	C20	1.325784
N4	C17	1.331813
N5	C20	1.340278
N5	C19	1.320217
N6	H40	1.002185
N6	H41	1.002228
N6	C20	1.341823
C7	C8	1.544516
C7	C9	1.537535
C7	H23	1.097082
C7	C12	1.516014
C8	H24	1.093991
C8	C10	1.506168
C9	H26	1.091552
C9	C11	1.502740
C9	H25	1.096176
C10	C13	1.380774
C10	C11	1.389828
C11	C14	1.382183
C12	H29	1.089956
C12	H28	1.090991
C12	H27	1.090833
C13	H31	1.085073
C13	C15	1.395262
C14	H32	1.083277
C14	C16	1.390621
C15	C18	1.501850
C15	C16	1.392209
C16	H42	1.083542
C18	H35	1.091548
C18	H34	1.089203
C18	H33	1.090613
C19	C21	1.507376
C21	C22	1.516041
C21	H36	1.093249
C22	H39	1.090083
C22	H38	1.089816
C22	H37	1.089296

Total SCF energy

	Value	Units
Total Energy	-995.51224812	Eh
Nuclear Repulsion	1786.85324263	Eh
Electronic Energy	-2782.36549074	Eh
One Electron Energy	-4903.91643134	Eh
Two Electron Energy	2121.55094060	Eh
Potential Energy	-1986.78810102	Eh
Kinetic Energy	991.27585291	Eh
Virial Ratio	2.00427368
Dispersion correction	-0.018464381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.33094	13.26758	-0.06336
y	-0.78809	-0.19015	-0.97824
z	-1.41287	1.85109	0.43822
μ [Debye]			2.72934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.51224812	Eh
Final Single Point Energy	-995.5307125
Nuclear Repulsion	1786.85324263	Eh
Dispersion correction	-0.018464381	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License