fentrazamide_CONF24_octanol

Title:	fentrazamide_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367726
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_CONF24_octanol
Cl	3.189547	-0.627721	-2.059489
O	-1.809294	1.489919	0.370795
O	0.970456	1.614041	-0.898399
N	-2.233235	-0.730224	0.063673
N	-0.069544	0.047695	0.504346
N	2.036653	0.151283	0.571580
N	0.377945	-0.829320	1.421375
N	1.622732	-0.767580	1.458916
C	-3.694708	-0.564503	-0.029667
C	-4.338342	-0.062136	1.260367
C	-4.132155	0.247571	-1.247896
C	-5.858523	-0.084316	1.119902
C	-5.653630	0.230070	-1.368579
C	-6.319759	0.722662	-0.088630
C	-1.736800	-2.068429	-0.261829
C	-1.465578	0.329718	0.306579
C	-1.969228	-3.078373	0.845870
C	0.972366	0.744119	-0.064083
C	3.400272	0.460574	0.405375
C	4.046199	0.160679	-0.789550
C	4.097601	1.064523	1.440647
C	5.385827	0.473142	-0.953032
C	5.441289	1.361280	1.286139
C	6.078404	1.071757	0.088304
H	-4.068645	-1.580877	-0.181439
H	-4.012669	0.954815	1.487669
H	-4.025440	-0.695507	2.094668
H	-3.676077	-0.169514	-2.149733
H	-3.789748	1.280258	-1.162403
H	-6.316498	0.301976	2.033283
H	-6.199701	-1.120197	1.016770
H	-5.992594	-0.788626	-1.586173
H	-5.960063	0.845577	-2.217529
H	-7.406863	0.667853	-0.185030
H	-6.074496	1.778991	0.065320
H	-2.257376	-2.384266	-1.168192
H	-0.684246	-2.026388	-0.530652
H	-1.593698	-4.053726	0.534512
H	-1.454145	-2.794366	1.762253
H	-3.029911	-3.195459	1.071748
H	3.580994	1.297618	2.362800
H	5.886520	0.243173	-1.883564
H	5.985462	1.827511	2.095847
H	7.125798	1.308997	-0.042045

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	1.722838
O2	C16	1.211747
O3	C18	1.205343
N4	C15	1.463964
N4	C9	1.473798
N4	C16	1.331081
N5	C16	1.437901
N5	N7	1.345490
N5	C18	1.376116
N6	N8	1.342760
N6	C19	1.408099
N6	C18	1.374128
N7	N8	1.246882
C9	C10	1.526704
C9	H25	1.093563
C9	C11	1.528040
C10	H26	1.091750
C10	H27	1.093218
C10	C12	1.526818
C11	C13	1.526354
C11	H29	1.091327
C11	H28	1.093287
C12	H31	1.095485
C12	C14	1.524632
C12	H30	1.092350
C13	C14	1.524678
C13	H33	1.092459
C13	H32	1.095438
C14	H35	1.095302
C14	H34	1.092745
C15	H37	1.087154
C15	H36	1.091900
C15	C17	1.516907
C17	H40	1.090770
C17	H38	1.090541
C17	H39	1.088912
C19	C21	1.386654
C19	C20	1.391044
C20	C22	1.385266
C21	C23	1.384715
C21	H41	1.082397
C22	C24	1.386500
C22	H42	1.081420
C23	H43	1.081260
C23	C24	1.387281
C24	H44	1.081808

Solvation input


CPCM Dielectric	-0.03408799Eh
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	-1506.27431755	Eh
Nuclear Repulsion	2255.42523402	Eh
Electronic Energy	-3761.69955157	Eh
One Electron Energy	-6540.85340644	Eh
Two Electron Energy	2779.15385487	Eh
Potential Energy	-3007.44882656	Eh
Kinetic Energy	1501.17450901	Eh
Virial Ratio	2.00339721
Dispersion correction	-0.022852657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.05966	46.51237	0.45271
y	-6.97908	5.01035	-1.96873
z	5.89963	-5.49319	0.40644
μ [Debye]			5.23761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.27431755	Eh
Final Single Point Energy	-1506.29717021
CPCM Dielectric	-0.03408799	Eh
Nuclear Repulsion	2255.42523402	Eh
Dispersion correction	-0.022852657	Eh

Report data

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