fentrazamide_CONF25_octanol

Title:	fentrazamide_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367725
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20ClN5O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
fentrazamide_CONF25_octanol
Cl	3.060607	-1.442272	1.363938
O	-1.886015	1.650575	-0.161046
O	0.963674	1.400370	1.260151
N	-2.149893	-0.617557	-0.128984
N	-0.069932	0.350883	-0.559597
N	2.029929	0.494454	-0.609347
N	0.371330	-0.210433	-1.698255
N	1.616604	-0.129834	-1.724928
C	-3.611793	-0.583034	0.051163
C	-4.037995	0.031184	1.384066
C	-4.356663	0.027485	-1.133305
C	-5.546849	-0.108004	1.566489
C	-5.862451	-0.118841	-0.929236
C	-6.308496	0.496589	0.392420
C	-1.539687	-1.946569	-0.059335
C	-1.470591	0.517517	-0.265181
C	-1.757279	-2.770104	-1.314196
C	0.968752	0.843432	0.189071
C	3.393862	0.656988	-0.298611
C	3.988365	-0.184595	0.636335
C	4.133728	1.658617	-0.905734
C	5.322322	-0.023348	0.969831
C	5.471269	1.817512	-0.581370
C	6.057262	0.981264	0.357803
H	-3.900905	-1.636984	0.084867
H	-3.766834	1.087519	1.423674
H	-3.510419	-0.466906	2.201777
H	-4.048248	-0.474126	-2.054399
H	-4.110496	1.085215	-1.245225
H	-5.846360	0.370962	2.501525
H	-5.808752	-1.167268	1.663755
H	-6.132310	-1.180448	-0.945091
H	-6.391410	0.346213	-1.764184
H	-7.383623	0.357111	0.529283
H	-6.136002	1.577884	0.365801
H	-0.478863	-1.862913	0.165610
H	-1.983467	-2.451706	0.800560
H	-1.291550	-3.748676	-1.192146
H	-2.817261	-2.935808	-1.511979
H	-1.316938	-2.293191	-2.188961
H	3.654801	2.308148	-1.626659
H	5.784354	-0.675586	1.698222
H	6.051099	2.597656	-1.054973
H	7.099505	1.105642	0.619821

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.723918
O2	C16	1.211297
O3	C18	1.207236
N4	C15	1.464061
N4	C9	1.473362
N4	C16	1.329810
N5	N7	1.343998
N5	C16	1.440935
N5	C18	1.371850
N6	C19	1.408292
N6	C18	1.373082
N6	N8	1.343538
N7	N8	1.248165
C9	H25	1.093404
C9	C11	1.526607
C9	C10	1.528248
C10	C12	1.526202
C10	H26	1.091302
C10	H27	1.093198
C11	H29	1.091750
C11	H28	1.093228
C11	C13	1.526582
C12	C14	1.524492
C12	H30	1.092432
C12	H31	1.095488
C13	H32	1.095484
C13	C14	1.524626
C13	H33	1.092342
C14	H34	1.092741
C14	H35	1.095291
C15	H36	1.087633
C15	H37	1.091569
C15	C17	1.516652
C17	H39	1.090934
C17	H40	1.089293
C17	H38	1.090597
C19	C21	1.385374
C19	C20	1.391337
C20	C22	1.384435
C21	C23	1.385451
C21	H41	1.082125
C22	H42	1.081407
C22	C24	1.387069
C23	H43	1.081262
C23	C24	1.387352
C24	H44	1.081847

Solvation input


CPCM Dielectric	-0.03370946Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1506.27346308	Eh
Nuclear Repulsion	2265.23585850	Eh
Electronic Energy	-3771.50932158	Eh
One Electron Energy	-6560.36052604	Eh
Two Electron Energy	2788.85120446	Eh
Potential Energy	-3007.44971074	Eh
Kinetic Energy	1501.17624767	Eh
Virial Ratio	2.00339548
Dispersion correction	-0.023363951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.54426	45.17371	0.62944
y	-5.75614	3.91962	-1.83652
z	-3.22437	2.78542	-0.43895
μ [Debye]			5.05919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.27346308	Eh
Final Single Point Energy	-1506.29682703
CPCM Dielectric	-0.03370946	Eh
Nuclear Repulsion	2265.2358585	Eh
Dispersion correction	-0.023363951	Eh

Report data

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