fentrazamide_CONF8_octanol

Title:	fentrazamide_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367714
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_CONF8_octanol
Cl	1.231452	2.521743	-0.402907
O	-0.832511	-3.486414	0.366120
O	0.827823	-0.589009	-1.454066
N	-2.148419	-1.713333	-0.172123
N	0.045671	-1.399182	0.597975
N	1.790031	-0.218520	0.642863
N	0.505413	-1.362195	1.859103
N	1.530350	-0.650939	1.888675
C	-2.412093	-0.267697	-0.131969
C	-2.560540	0.331394	-1.529070
C	-3.622593	0.059924	0.740542
C	-2.766089	1.840847	-1.440372
C	-3.820982	1.570641	0.825422
C	-3.955700	2.196717	-0.557559
C	-3.214776	-2.607820	-0.629589
C	-1.030781	-2.297094	0.252985
C	-3.978058	-3.304687	0.484774
C	0.875240	-0.714297	-0.253579
C	2.929710	0.552319	0.347224
C	2.796196	1.835562	-0.173432
C	4.191417	0.024673	0.578610
C	3.922300	2.581128	-0.482095
C	5.317670	0.777283	0.293100
C	5.180109	2.048228	-0.246333
H	-1.553571	0.208332	0.342024
H	-3.416864	-0.115701	-2.043480
H	-1.676442	0.103911	-2.126218
H	-3.480382	-0.359102	1.739489
H	-4.526166	-0.395828	0.324082
H	-2.900359	2.250563	-2.443763
H	-1.861392	2.306798	-1.036012
H	-2.971078	2.020215	1.349830
H	-4.705168	1.786689	1.429333
H	-4.049594	3.281908	-0.472097
H	-4.877941	1.840434	-1.028712
H	-3.901379	-2.013690	-1.229398
H	-2.781689	-3.346934	-1.304764
H	-3.339947	-3.961882	1.072909
H	-4.453242	-2.595378	1.161067
H	-4.764913	-3.918750	0.044668
H	4.281358	-0.975216	0.983006
H	3.817167	3.575465	-0.893996
H	6.300150	0.366501	0.480813
H	6.056160	2.637087	-0.483001

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	1.723928
O2	C16	1.211030
O3	C18	1.207938
N4	C9	1.470034
N4	C15	1.465094
N4	C16	1.330642
N5	N7	1.342823
N5	C16	1.443611
N5	C18	1.372005
N6	N8	1.344049
N6	C18	1.373407
N6	C19	1.407289
N7	N8	1.247900
C9	C11	1.527718
C9	C10	1.527363
C9	H25	1.090107
C10	H26	1.094442
C10	C12	1.525964
C10	H27	1.090854
C11	C13	1.526050
C11	H28	1.092567
C11	H29	1.094346
C12	H31	1.095032
C12	H30	1.092103
C12	C14	1.523541
C13	H33	1.092323
C13	H32	1.095197
C13	C14	1.524059
C14	H34	1.092593
C14	H35	1.095195
C15	H37	1.090741
C15	H36	1.088203
C15	C17	1.519878
C17	H40	1.090829
C17	H38	1.088574
C17	H39	1.089170
C19	C20	1.391266
C19	C21	1.387031
C20	C22	1.385371
C21	H41	1.082314
C21	C23	1.384335
C22	C24	1.386236
C22	H42	1.081398
C23	H43	1.081316
C23	C24	1.387520
C24	H44	1.081773

Solvation input


CPCM Dielectric	-0.03119455Eh
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	-1506.27436059	Eh
Nuclear Repulsion	2332.21006541	Eh
Electronic Energy	-3838.48442600	Eh
One Electron Energy	-6693.81339039	Eh
Two Electron Energy	2855.32896438	Eh
Potential Energy	-3007.44189898	Eh
Kinetic Energy	1501.16753839	Eh
Virial Ratio	2.00340190
Dispersion correction	-0.024882220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.63787	34.39160	-0.24626
y	-1.32726	3.22651	1.89925
z	-3.75359	3.58259	-0.17100
μ [Debye]			4.88730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.27436059	Eh
Final Single Point Energy	-1506.29924281
CPCM Dielectric	-0.03119455	Eh
Nuclear Repulsion	2332.21006541	Eh
Dispersion correction	-0.024882220	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License