fentrazamide_CONF28_octanol

Title:	fentrazamide_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367722
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_CONF28_octanol
Cl	3.144891	0.958491	2.377644
O	-1.675793	0.770601	1.011665
O	1.003693	1.798173	-0.087329
N	-2.277470	-0.565638	-0.737278
N	-0.034893	-0.304590	-0.117257
N	2.075505	-0.274013	-0.117168
N	0.416953	-1.571868	-0.139262
N	1.663525	-1.552059	-0.143077
C	-3.726436	-0.460705	-0.490713
C	-4.163565	-1.075711	0.836332
C	-4.277965	0.951763	-0.679370
C	-5.687761	-1.084739	0.923618
C	-5.801248	0.931817	-0.577849
C	-6.265927	0.313474	0.736470
C	-1.904864	-1.228914	-1.987877
C	-1.420355	0.016583	0.098253
C	-2.061208	-2.737321	-1.941971
C	1.008559	0.592453	-0.092320
C	3.442104	0.064045	-0.155495
C	4.048091	0.669908	0.940721
C	4.182992	-0.212402	-1.294809
C	5.388242	1.017889	0.888138
C	5.527707	0.113833	-1.340614
C	6.123107	0.737387	-0.253502
H	-4.173896	-1.077080	-1.275388
H	-3.759731	-0.511482	1.679336
H	-3.773441	-2.093923	0.913147
H	-3.969642	1.340017	-1.653811
H	-3.873140	1.625421	0.077631
H	-5.996191	-1.499206	1.886108
H	-6.093533	-1.751959	0.155303
H	-6.214770	0.359306	-1.415389
H	-6.187949	1.948566	-0.677964
H	-7.357644	0.276663	0.769330
H	-5.951659	0.951605	1.569390
H	-2.548536	-0.813183	-2.766015
H	-0.890979	-0.954696	-2.270250
H	-1.421136	-3.184956	-1.183666
H	-3.091442	-3.033753	-1.739535
H	-1.786907	-3.159887	-2.909288
H	3.698864	-0.682235	-2.141209
H	5.857262	1.495856	1.737388
H	6.104691	-0.107139	-2.228129
H	7.170271	1.006769	-0.286825

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	1.721568
O2	C16	1.211657
O3	C18	1.205740
N4	C15	1.463820
N4	C9	1.473536
N4	C16	1.331067
N5	N7	1.345601
N5	C16	1.438437
N5	C18	1.376263
N6	C19	1.408313
N6	N8	1.343056
N6	C18	1.374683
N7	N8	1.246735
C9	C11	1.528019
C9	C10	1.526553
C9	H25	1.093551
C10	H26	1.091830
C10	C12	1.526720
C10	H27	1.093093
C11	C13	1.526793
C11	H28	1.093316
C11	H29	1.091214
C12	H30	1.092382
C12	H31	1.095510
C12	C14	1.524565
C13	H33	1.092401
C13	H32	1.095556
C13	C14	1.525028
C14	H35	1.095322
C14	H34	1.092832
C15	H36	1.092083
C15	C17	1.517182
C15	H37	1.087609
C17	H40	1.090644
C17	H39	1.090979
C17	H38	1.088621
C19	C20	1.391395
C19	C21	1.386858
C20	C22	1.385590
C21	H41	1.082366
C21	C23	1.384480
C22	H42	1.081507
C22	C24	1.386380
C23	C24	1.387492
C23	H43	1.081398
C24	H44	1.081771

Solvation input


CPCM Dielectric	-0.03531564Eh
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	-1506.27410435	Eh
Nuclear Repulsion	2250.39233920	Eh
Electronic Energy	-3756.66644355	Eh
One Electron Energy	-6530.93937827	Eh
Two Electron Energy	2774.27293471	Eh
Potential Energy	-3007.44132823	Eh
Kinetic Energy	1501.16722388	Eh
Virial Ratio	2.00340194
Dispersion correction	-0.022779417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.48503	46.77197	0.28694
y	-9.96019	8.29918	-1.66102
z	-15.06290	12.67591	-2.38699
μ [Debye]			7.42755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.27410435	Eh
Final Single Point Energy	-1506.29688377
CPCM Dielectric	-0.03531564	Eh
Nuclear Repulsion	2250.3923392	Eh
Dispersion correction	-0.022779417	Eh

Report data

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