fentrazamide_CONF37_octanol

Title:	fentrazamide_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367719
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_CONF37_octanol
Cl	3.788634	-1.740324	0.769584
O	-0.947770	-1.458455	-2.701986
O	1.248830	0.566382	-2.201120
N	-2.523303	-0.813528	-1.195098
N	-0.230071	-0.548613	-0.757360
N	1.585900	0.143524	0.066549
N	-0.180571	-0.897805	0.543993
N	0.890413	-0.484047	1.027944
C	-2.925807	0.074537	-0.094453
C	-3.627180	1.329881	-0.613190
C	-3.766386	-0.659561	0.945916
C	-3.980842	2.252173	0.549998
C	-4.134016	0.274924	2.095070
C	-4.829061	1.535562	1.593749
C	-3.578299	-1.431519	-2.003249
C	-1.275254	-0.976377	-1.639201
C	-3.687326	-2.930519	-1.788957
C	0.917394	0.113232	-1.133964
C	2.833848	0.746422	0.313198
C	3.938482	-0.027888	0.655061
C	2.960130	2.121724	0.189350
C	5.161477	0.576178	0.895937
C	4.186332	2.725534	0.411648
C	5.280575	1.952030	0.769985
H	-2.025323	0.417211	0.410282
H	-4.541085	1.069525	-1.155314
H	-2.971272	1.844222	-1.320062
H	-3.210213	-1.522166	1.320680
H	-4.684845	-1.043307	0.490251
H	-4.503541	3.133784	0.172441
H	-3.059704	2.615224	1.018472
H	-3.226657	0.551799	2.642406
H	-4.772836	-0.254921	2.805256
H	-5.042053	2.205095	2.430482
H	-5.796436	1.268853	1.154711
H	-4.519754	-0.957388	-1.735942
H	-3.412716	-1.204963	-3.056759
H	-4.504849	-3.326574	-2.392510
H	-2.778488	-3.455411	-2.082422
H	-3.896729	-3.168467	-0.745910
H	2.093671	2.714326	-0.073734
H	6.017541	-0.024575	1.171015
H	4.283152	3.797954	0.312712
H	6.239207	2.418469	0.953920

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	1.722790
O2	C16	1.212088
O3	C18	1.205826
N4	C16	1.334681
N4	C15	1.465618
N4	C9	1.470404
N5	N7	1.348297
N5	C18	1.377151
N5	C16	1.432841
N6	C19	1.407727
N6	C18	1.374427
N6	N8	1.342322
N7	N8	1.245958
C9	C11	1.525726
C9	C10	1.528692
C9	H25	1.087683
C10	C12	1.526010
C10	H27	1.092900
C10	H26	1.094032
C11	C13	1.526096
C11	H28	1.092641
C11	H29	1.094741
C12	H31	1.095340
C12	H30	1.092246
C12	C14	1.523950
C13	C14	1.524342
C13	H32	1.095234
C13	H33	1.092333
C14	H34	1.092594
C14	H35	1.095309
C15	C17	1.518160
C15	H37	1.090242
C15	H36	1.087470
C17	H39	1.089780
C17	H40	1.090145
C17	H38	1.090633
C19	C21	1.386629
C19	C20	1.391633
C20	C22	1.385148
C21	H41	1.082193
C21	C23	1.384765
C22	C24	1.386729
C22	H42	1.081396
C23	C24	1.387113
C23	H43	1.081317
C24	H44	1.081838

Solvation input


CPCM Dielectric	-0.03535588Eh
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	-1506.27502175	Eh
Nuclear Repulsion	2271.04198508	Eh
Electronic Energy	-3777.31700682	Eh
One Electron Energy	-6571.50041360	Eh
Two Electron Energy	2794.18340678	Eh
Potential Energy	-3007.44597863	Eh
Kinetic Energy	1501.17095688	Eh
Virial Ratio	2.00340006
Dispersion correction	-0.022954544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.13993	46.00371	-1.13622
y	9.60200	-7.86053	1.74147
z	3.04017	-1.04410	1.99606
μ [Debye]			7.32637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.27502175	Eh
Final Single Point Energy	-1506.29797629
CPCM Dielectric	-0.03535588	Eh
Nuclear Repulsion	2271.04198508	Eh
Dispersion correction	-0.022954544	Eh

Report data

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