indaziflam_CONF40_octanol

Title:	indaziflam_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371593
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_CONF40_octanol
F	3.944521	-0.065957	-2.770193
N	-0.095896	-0.149610	1.240758
N	1.561997	0.292865	-0.296150
N	1.788225	-1.426253	1.313611
N	3.518456	-1.019656	-0.255450
N	3.696696	-2.677660	1.307897
C	-1.554816	1.799534	1.777260
C	-1.029460	0.811483	0.715048
C	-2.929849	2.226721	1.239071
C	-2.296721	0.208404	0.158670
C	-3.380828	1.024509	0.458175
C	-0.606421	2.943681	2.074288
C	-2.455636	-0.955362	-0.572436
C	-4.646737	0.669055	0.022645
C	-3.725562	-1.327233	-1.015530
C	-4.808798	-0.503201	-0.707926
C	1.113986	-0.431918	0.739937
C	-3.923734	-2.603448	-1.779895
C	2.756967	-0.057338	-0.731141
C	2.979002	-1.684745	0.781373
C	3.309641	0.773178	-1.860090
C	4.290776	1.802758	-1.350661
H	-1.723872	1.225055	2.696217
H	-0.514367	1.363880	-0.074914
H	-2.826890	3.093683	0.576319
H	-3.621084	2.515965	2.032471
H	0.354836	2.582456	2.443963
H	-1.015002	3.609751	2.836166
H	-0.416627	3.540316	1.179491
H	-0.410206	-0.740216	1.997094
H	-1.603045	-1.585428	-0.802368
H	-5.506981	1.288590	0.247962
H	-4.766002	-2.534940	-2.468592
H	-3.038469	-2.865839	-2.359557
H	-4.125727	-3.440581	-1.107409
H	2.481314	1.259118	-2.379202
H	4.685766	2.399796	-2.173151
H	5.123141	1.332593	-0.825982
H	3.792675	2.481707	-0.657937
H	4.608768	-2.893345	0.944334
H	3.349903	-3.197360	2.095503
H	-5.800176	-0.784305	-1.044730

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	1.391225
N2	H30	1.009777
N2	C17	1.339528
N2	C8	1.439310
N3	C19	1.319020
N3	C17	1.341455
N4	C17	1.331316
N4	C20	1.329679
N5	C19	1.316132
N5	C20	1.344751
N6	H41	1.005324
N6	H40	1.005273
N6	C20	1.333489
C7	H23	1.096854
C7	C12	1.515504
C7	C9	1.537157
C7	C8	1.542899
C8	H24	1.092933
C8	C10	1.509706
C9	H25	1.096113
C9	C11	1.502829
C9	H26	1.091307
C10	C13	1.383518
C10	C11	1.389611
C11	C14	1.385121
C12	H28	1.091350
C12	H29	1.092088
C12	H27	1.091402
C13	C15	1.395469
C13	H31	1.084787
C14	H32	1.083795
C14	C16	1.390749
C15	C16	1.395367
C15	C18	1.500750
C16	H42	1.084106
C18	H35	1.092625
C18	H34	1.090207
C18	H33	1.090143
C19	C21	1.506563
C21	C22	1.510688
C21	H36	1.091669
C22	H38	1.090493
C22	H37	1.090395
C22	H39	1.090387

Solvation input


CPCM Dielectric	-0.02834537Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.54459037	Eh
Nuclear Repulsion	1778.54443974	Eh
Electronic Energy	-2774.08903011	Eh
One Electron Energy	-4887.81252973	Eh
Two Electron Energy	2113.72349962	Eh
Potential Energy	-1986.76987727	Eh
Kinetic Energy	991.22528690	Eh
Virial Ratio	2.00435754
Dispersion correction	-0.018201045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.33182	13.60044	-0.73138
y	8.49876	-8.41739	0.08137
z	5.76421	-4.26140	1.50281
μ [Debye]			4.25323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.54459037	Eh
Final Single Point Energy	-995.56279141
CPCM Dielectric	-0.02834537	Eh
Nuclear Repulsion	1778.54443974	Eh
Dispersion correction	-0.018201045	Eh

Report data

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