fentrazamide_CONF4_octanol

Title:	fentrazamide_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367718
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_CONF4_octanol
Cl	3.523152	-1.659470	-1.303496
O	-1.735279	1.542962	1.308667
O	0.999701	0.338145	2.113391
N	-2.389275	-0.155140	-0.077345
N	-0.149854	0.489896	0.079043
N	1.958382	0.540680	-0.007487
N	0.227934	0.636340	-1.205585
N	1.472893	0.665127	-1.254593
C	-3.820567	0.095268	0.142548
C	-4.567845	0.283146	-1.176668
C	-4.475826	-0.979846	1.005882
C	-6.029057	0.633528	-0.907431
C	-5.936920	-0.625042	1.268043
C	-6.703735	-0.416901	-0.032516
C	-1.990085	-1.393716	-0.755357
C	-1.514467	0.669323	0.498905
C	-1.423838	-2.449461	0.178665
C	0.941731	0.450390	0.913498
C	3.338454	0.540281	0.265795
C	4.172550	-0.426851	-0.288370
C	3.861438	1.498926	1.121211
C	5.530065	-0.413172	-0.012575
C	5.213776	1.496333	1.418752
C	6.045437	0.546284	0.845321
H	-3.886367	1.037985	0.686843
H	-4.524955	-0.630076	-1.778427
H	-4.089522	1.073207	-1.760559
H	-3.934609	-1.078322	1.949854
H	-4.426923	-1.951447	0.503312
H	-6.561196	0.740112	-1.855387
H	-6.081483	1.608688	-0.411845
H	-5.984789	0.289195	1.869260
H	-6.404314	-1.411721	1.864664
H	-7.734672	-0.124084	0.180566
H	-6.757172	-1.364875	-0.578758
H	-2.880111	-1.786958	-1.241063
H	-1.293311	-1.177901	-1.563728
H	-2.142289	-2.733570	0.946985
H	-1.180491	-3.343207	-0.397234
H	-0.509362	-2.126854	0.676366
H	3.208759	2.251699	1.543370
H	6.178656	-1.157701	-0.453608
H	5.616428	2.243243	2.088886
H	7.104740	0.545826	1.064363

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	1.723818
O2	C16	1.211494
O3	C18	1.206525
N4	C16	1.333076
N4	C9	1.469576
N4	C15	1.467353
N5	C16	1.438974
N5	N7	1.347011
N5	C18	1.374567
N6	C19	1.406870
N6	N8	1.344046
N6	C18	1.374753
N7	N8	1.246256
C9	H25	1.090551
C9	C10	1.527761
C9	C11	1.526624
C10	C12	1.526564
C10	H27	1.092666
C10	H26	1.094499
C11	H29	1.094978
C11	H28	1.092564
C11	C13	1.526240
C12	H31	1.095121
C12	H30	1.092315
C12	C14	1.524489
C13	H33	1.092372
C13	C14	1.524067
C13	H32	1.095255
C14	H35	1.095395
C14	H34	1.092692
C15	H36	1.087518
C15	H37	1.088822
C15	C17	1.519089
C17	H40	1.089976
C17	H39	1.090715
C17	H38	1.089590
C19	C21	1.387173
C19	C20	1.392178
C20	C22	1.385315
C21	C23	1.384686
C21	H41	1.082070
C22	H42	1.081436
C22	C24	1.386416
C23	H43	1.081241
C23	C24	1.386750
C24	H44	1.081713

Solvation input


CPCM Dielectric	-0.03265315Eh
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	-1506.27411960	Eh
Nuclear Repulsion	2247.20999248	Eh
Electronic Energy	-3753.48411208	Eh
One Electron Energy	-6523.93908950	Eh
Two Electron Energy	2770.45497741	Eh
Potential Energy	-3007.44064606	Eh
Kinetic Energy	1501.16652646	Eh
Virial Ratio	2.00340242
Dispersion correction	-0.023028082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.84464	47.88102	0.03638
y	-5.60176	4.46506	-1.13670
z	3.35377	-4.42625	-1.07248
μ [Debye]			3.97337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.2741196	Eh
Final Single Point Energy	-1506.29714768
CPCM Dielectric	-0.03265315	Eh
Nuclear Repulsion	2247.20999248	Eh
Dispersion correction	-0.023028082	Eh

Report data

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