fentrazamide_CONF25_water

Title:	fentrazamide_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367705
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_water
Cl	3.001561	-1.503570	1.327883
O	-1.941830	1.694782	-0.382695
O	0.897757	1.129072	1.329786
N	-2.135056	-0.567075	-0.128340
N	-0.086641	0.407915	-0.660282
N	2.012577	0.493687	-0.626982
N	0.371097	0.041203	-1.867068
N	1.620305	0.089718	-1.846692
C	-3.595076	-0.564214	0.083685
C	-4.009588	0.133246	1.378208
C	-4.386015	-0.060586	-1.121514
C	-5.508414	-0.042204	1.607365
C	-5.880530	-0.245015	-0.870347
C	-6.318717	0.449533	0.413702
C	-1.491087	-1.883395	-0.078541
C	-1.495706	0.566039	-0.378758
C	-1.697251	-2.690933	-1.344813
C	0.934850	0.736532	0.184485
C	3.370741	0.634303	-0.282298
C	3.944054	-0.234511	0.640484
C	4.129182	1.640492	-0.859491
C	5.276031	-0.093673	0.993074
C	5.465074	1.774682	-0.519974
C	6.031052	0.912323	0.408690
H	-3.848741	-1.620731	0.200354
H	-3.774536	1.198206	1.334442
H	-3.450507	-0.286856	2.217465
H	-4.081588	-0.611693	-2.014469
H	-4.183540	0.995555	-1.307853
H	-5.803017	0.491083	2.513753
H	-5.727908	-1.100481	1.783962
H	-6.110029	-1.313719	-0.801875
H	-6.444076	0.138687	-1.723387
H	-7.384368	0.282778	0.588056
H	-6.185453	1.531270	0.304766
H	-0.431057	-1.777148	0.142463
H	-1.921028	-2.406332	0.776337
H	-1.241097	-3.674096	-1.225611
H	-2.756057	-2.842352	-1.559748
H	-1.238265	-2.208184	-2.207298
H	3.667446	2.312614	-1.570640
H	5.722177	-0.766808	1.712216
H	6.057943	2.557154	-0.972562
H	7.071645	1.017484	0.683664

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	1.723752
O2	C16	1.213714
O3	C18	1.211271
N4	C16	1.324925
N4	C9	1.475338
N4	C15	1.466245
N5	C16	1.445587
N5	C18	1.365674
N5	N7	1.341765
N6	C19	1.408258
N6	C18	1.370747
N6	N8	1.343414
N7	N8	1.250316
C9	C11	1.527000
C9	H25	1.092788
C9	C10	1.527763
C10	H26	1.091469
C10	C12	1.526360
C10	H27	1.092433
C11	H29	1.091399
C11	H28	1.092595
C11	C13	1.526655
C12	H30	1.092120
C12	C14	1.524214
C12	H31	1.095132
C13	H32	1.095211
C13	C14	1.524200
C13	H33	1.092011
C14	H34	1.092620
C14	H35	1.095345
C15	H36	1.088023
C15	H37	1.090472
C15	C17	1.515937
C17	H39	1.090961
C17	H40	1.089768
C17	H38	1.090365
C19	C21	1.385930
C19	C20	1.391062
C20	C22	1.385033
C21	C23	1.384878
C21	H41	1.081980
C22	H42	1.081352
C22	C24	1.386935
C23	H43	1.081014
C23	C24	1.387952
C24	H44	1.081436

Solvation input


CPCM Dielectric	-0.04112941Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1506.26441633	Eh
Nuclear Repulsion	2268.43367178	Eh
Electronic Energy	-3774.69808811	Eh
One Electron Energy	-6566.74783287	Eh
Two Electron Energy	2792.04974476	Eh
Potential Energy	-3007.43867067	Eh
Kinetic Energy	1501.17425434	Eh
Virial Ratio	2.00339079
Dispersion correction	-0.023556501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.96772	44.62004	0.65232
y	-5.65363	3.65051	-2.00312
z	-2.46808	2.13505	-0.33303
μ [Debye]			5.42120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.26441633	Eh
Final Single Point Energy	-1506.28797283
CPCM Dielectric	-0.04112941	Eh
Nuclear Repulsion	2268.43367178	Eh
Dispersion correction	-0.023556501	Eh

Report data

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