fentrazamide_CONF26_octanol

Title:	fentrazamide_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367724
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_CONF26_octanol
Cl	2.193860	0.004307	-2.494034
O	-1.347192	0.479556	3.103609
O	0.892270	1.941808	1.491031
N	-2.617124	-0.145225	1.321069
N	-0.282418	-0.059333	1.173599
N	1.697283	0.011534	0.449867
N	0.021289	-1.252263	0.625096
N	1.190334	-1.206294	0.195454
C	-2.777276	-0.205134	-0.139226
C	-3.486851	-1.481670	-0.584002
C	-3.475022	1.051784	-0.662170
C	-3.628625	-1.513107	-2.103420
C	-3.615722	0.998356	-2.180116
C	-4.336577	-0.268380	-2.626751
C	-3.821168	-0.190391	2.155304
C	-1.475212	0.126072	1.951535
C	-3.941407	-1.486708	2.936556
C	0.784620	0.802876	1.107653
C	2.999021	0.379951	0.063134
C	3.352971	0.412626	-1.283137
C	3.922120	0.744543	1.032581
C	4.633046	0.786263	-1.656505
C	5.195806	1.139394	0.659298
C	5.549544	1.152984	-0.682016
H	-1.785039	-0.219779	-0.588078
H	-4.482116	-1.541908	-0.132974
H	-2.924289	-2.351618	-0.236566
H	-2.900183	1.932361	-0.363707
H	-4.468795	1.153493	-0.215423
H	-4.171146	-2.413676	-2.400071
H	-2.635759	-1.585971	-2.560233
H	-2.622598	1.033684	-2.640892
H	-4.149004	1.885860	-2.528376
H	-4.400435	-0.301467	-3.717104
H	-5.366988	-0.251052	-2.255201
H	-3.833098	0.667522	2.828138
H	-4.683402	-0.075833	1.502537
H	-4.869278	-1.484103	3.509737
H	-3.961030	-2.350732	2.271951
H	-3.120036	-1.617562	3.641104
H	3.639286	0.709810	2.076828
H	4.909135	0.802478	-2.702237
H	5.912449	1.426864	1.416716
H	6.545983	1.451715	-0.979025

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	1.725264
O2	C16	1.211864
O3	C18	1.206538
N4	C16	1.332311
N4	C15	1.465507
N4	C9	1.470272
N5	N7	1.347656
N5	C16	1.436077
N5	C18	1.373435
N6	N8	1.343439
N6	C19	1.407059
N6	C18	1.375448
N7	N8	1.246343
C9	C11	1.529759
C9	C10	1.526718
C9	H25	1.089136
C10	H27	1.092702
C10	C12	1.526342
C10	H26	1.094352
C11	H29	1.094309
C11	C13	1.525389
C11	H28	1.093131
C12	C14	1.524604
C12	H31	1.095340
C12	H30	1.092408
C13	H32	1.095380
C13	C14	1.524380
C13	H33	1.092400
C14	H35	1.095489
C14	H34	1.092722
C15	H36	1.090350
C15	H37	1.087509
C15	C17	1.518305
C17	H39	1.090240
C17	H40	1.090028
C17	H38	1.090636
C19	C20	1.392406
C19	C21	1.387396
C20	C22	1.384774
C21	H41	1.082429
C21	C23	1.384747
C22	H42	1.081685
C22	C24	1.387113
C23	C24	1.387241
C23	H43	1.081618
C24	H44	1.081825

Solvation input


CPCM Dielectric	-0.03323858Eh
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	-1506.27523776	Eh
Nuclear Repulsion	2287.80054888	Eh
Electronic Energy	-3794.07578665	Eh
One Electron Energy	-6604.99683242	Eh
Two Electron Energy	2810.92104578	Eh
Potential Energy	-3007.43127188	Eh
Kinetic Energy	1501.15603412	Eh
Virial Ratio	2.00341017
Dispersion correction	-0.023222261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.95736	38.67233	-0.28503
y	-4.32081	3.74075	-0.58006
z	-0.86269	-0.79480	-1.65750
μ [Debye]			4.52198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.27523776	Eh
Final Single Point Energy	-1506.29846002
CPCM Dielectric	-0.03323858	Eh
Nuclear Repulsion	2287.80054888	Eh
Dispersion correction	-0.023222261	Eh

Report data

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