indaziflam_CONF19_gas

Title:	indaziflam_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371627
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_CONF19_gas
F	5.516423	-1.147345	0.153617
N	-0.117339	-0.130884	0.566483
N	2.026576	-0.859357	0.325135
N	1.388280	1.286841	-0.443000
N	3.617998	0.526951	-0.724343
N	2.963833	2.584014	-1.464145
C	-1.609602	1.428143	1.844014
C	-1.231250	0.773494	0.496430
C	-3.108135	1.739954	1.696156
C	-2.516433	0.109205	0.074998
C	-3.589128	0.668412	0.758929
C	-0.741658	2.612506	2.223572
C	-2.703227	-0.897597	-0.851490
C	-4.870103	0.212467	0.511022
C	-3.990655	-1.370497	-1.108435
C	-5.059188	-0.804401	-0.418646
C	1.129726	0.118796	0.132513
C	-4.208082	-2.464412	-2.114179
C	3.236976	-0.580289	-0.121624
C	2.642842	1.433079	-0.856826
C	4.252268	-1.682976	0.034970
C	4.204071	-2.618801	-1.156042
H	-1.510114	0.651704	2.612112
H	-0.963023	1.551375	-0.224742
H	-3.250393	2.731012	1.249578
H	-3.631629	1.748395	2.653997
H	-1.042343	3.031840	3.184501
H	-0.812973	3.405310	1.476608
H	0.307977	2.328574	2.301162
H	-0.244621	-1.015561	1.030900
H	-1.853274	-1.324028	-1.374077
H	-5.720320	0.629485	1.037012
H	-3.926590	-2.141243	-3.117847
H	-3.610046	-3.346406	-1.881265
H	-5.251248	-2.775362	-2.151742
H	4.024056	-2.230617	0.953245
H	3.216471	-3.070688	-1.237715
H	4.936324	-3.418371	-1.047148
H	4.414138	-2.078523	-2.079024
H	3.913511	2.746176	-1.740968
H	2.281281	3.312674	-1.549869
H	-6.061663	-1.169686	-0.606768

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	1.378066
N2	C17	1.343816
N2	H30	1.007242
N2	C8	1.436525
N3	C19	1.320053
N3	C17	1.340980
N4	C17	1.327552
N4	C20	1.329121
N5	C20	1.337740
N5	C19	1.316977
N6	H40	1.002405
N6	H41	1.002083
N6	C20	1.340344
C7	C9	1.537755
C7	H23	1.096690
C7	C8	1.545218
C7	C12	1.516610
C8	H24	1.094136
C8	C10	1.506844
C9	H26	1.091594
C9	H25	1.096296
C9	C11	1.502648
C10	C13	1.380914
C10	C11	1.389658
C11	C14	1.382115
C12	H28	1.091595
C12	H29	1.090124
C12	H27	1.090705
C13	C15	1.395395
C13	H31	1.085063
C14	H32	1.083254
C14	C16	1.390704
C15	C16	1.392134
C15	C18	1.501814
C16	H42	1.083411
C18	H33	1.091341
C18	H35	1.089172
C18	H34	1.090784
C19	C21	1.507069
C21	H36	1.093261
C21	C22	1.515454
C22	H39	1.089919
C22	H38	1.089663
C22	H37	1.089140

Total SCF energy

	Value	Units
Total Energy	-995.51208106	Eh
Nuclear Repulsion	1767.58818943	Eh
Electronic Energy	-2763.10027049	Eh
One Electron Energy	-4865.12170436	Eh
Two Electron Energy	2102.02143387	Eh
Potential Energy	-1986.78755568	Eh
Kinetic Energy	991.27547462	Eh
Virial Ratio	2.00427389
Dispersion correction	-0.018244131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.52825	18.36818	-1.16008
y	0.10531	0.32660	0.43191
z	-0.14556	-0.06598	-0.21154
μ [Debye]			3.19203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.51208106	Eh
Final Single Point Energy	-995.53032519
Nuclear Repulsion	1767.58818943	Eh
Dispersion correction	-0.018244131	Eh

Report data

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