indaziflam_CONF65_water

Title:	indaziflam_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371553
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_CONF65_water
F	3.278916	1.708175	-1.868706
N	0.040557	0.164460	1.410009
N	1.689768	0.267540	-0.197757
N	1.772932	-1.300536	1.575730
N	3.518001	-1.211359	-0.028635
N	3.561616	-2.713522	1.692173
C	-1.499882	2.087574	1.759247
C	-0.840982	1.112785	0.755014
C	-2.839344	1.423101	2.134950
C	-2.029929	0.414149	0.138641
C	-3.157030	0.583438	0.930849
C	-1.727775	3.443265	1.103886
C	-2.073397	-0.349763	-1.017952
C	-4.353508	-0.013894	0.559874
C	-3.269327	-0.950749	-1.405520
C	-4.399377	-0.772159	-0.602509
C	1.191857	-0.301205	0.909903
C	-3.357678	-1.755263	-2.669393
C	2.841044	-0.235671	-0.599804
C	2.927877	-1.719082	1.070755
C	3.428099	0.322988	-1.869944
C	2.744699	-0.251638	-3.089257
H	-0.860874	2.220821	2.633725
H	-0.247869	1.650671	0.017625
H	-3.614901	2.157881	2.361299
H	-2.738651	0.792268	3.023476
H	-2.360379	3.359481	0.217275
H	-0.785037	3.898087	0.796035
H	-2.218017	4.131754	1.793178
H	-0.336293	-0.345782	2.195961
H	-1.184647	-0.478939	-1.626385
H	-5.245124	0.105940	1.163897
H	-3.885554	-1.206441	-3.452029
H	-2.369716	-2.004219	-3.055486
H	-3.901547	-2.687488	-2.512836
H	4.497332	0.105753	-1.894761
H	2.864776	-1.335119	-3.110515
H	3.186520	0.149741	-4.001412
H	1.677345	-0.028103	-3.089002
H	4.439456	-3.054548	1.340166
H	3.174395	-3.127217	2.522944
H	-5.333798	-1.236965	-0.896024

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	1.393198
N2	C8	1.451017
N2	H30	1.009992
N2	C17	1.338821
N3	C19	1.319204
N3	C17	1.341006
N4	C17	1.334030
N4	C20	1.328186
N5	C19	1.317753
N5	C20	1.347103
N6	H40	1.005391
N6	H41	1.005616
N6	C20	1.332928
C7	C8	1.546883
C7	C12	1.522935
C7	H23	1.091237
C7	C9	1.541699
C8	H24	1.088507
C8	C10	1.510498
C9	H26	1.094334
C9	H25	1.092073
C9	C11	1.501938
C10	C11	1.388023
C10	C13	1.386780
C11	C14	1.387800
C12	H29	1.090632
C12	H27	1.092377
C12	H28	1.091050
C13	C15	1.393428
C13	H31	1.084783
C14	H32	1.083597
C14	C16	1.388598
C15	C16	1.397760
C15	C18	1.500808
C16	H42	1.084130
C18	H34	1.089548
C18	H33	1.091961
C18	H35	1.090572
C19	C21	1.506648
C21	H36	1.091360
C21	C22	1.511276
C22	H37	1.090322
C22	H38	1.090109
C22	H39	1.090510

Solvation input


CPCM Dielectric	-0.03208704Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-995.53025541	Eh
Nuclear Repulsion	1801.39438033	Eh
Electronic Energy	-2796.92463574	Eh
One Electron Energy	-4933.91131640	Eh
Two Electron Energy	2136.98668066	Eh
Potential Energy	-1986.74477952	Eh
Kinetic Energy	991.21452411	Eh
Virial Ratio	2.00435398
Dispersion correction	-0.018631852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.16179	16.61667	-0.54513
y	0.97895	-2.39375	-1.41480
z	-3.38452	4.20489	0.82037
μ [Debye]			4.38181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53025541	Eh
Final Single Point Energy	-995.54888726
CPCM Dielectric	-0.03208704	Eh
Nuclear Repulsion	1801.39438033	Eh
Dispersion correction	-0.018631852	Eh

Report data

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