fentrazamide_CONF36_octanol

Title:	fentrazamide_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367720
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_CONF36_octanol
Cl	3.691960	-1.840013	0.676023
O	-0.938239	-1.071231	-2.838985
O	1.240107	0.872640	-2.138936
N	-2.533347	-0.659845	-1.274656
N	-0.248426	-0.360555	-0.804824
N	1.592272	0.202661	0.065838
N	-0.193477	-0.844402	0.453430
N	0.890778	-0.505965	0.964884
C	-2.968887	0.068088	-0.074690
C	-3.837197	1.276061	-0.429291
C	-3.665882	-0.850877	0.923833
C	-4.210753	2.042456	0.836899
C	-4.051899	-0.077053	2.180920
C	-4.906937	1.140432	1.849444
C	-3.559131	-1.255005	-2.136033
C	-1.281013	-0.721586	-1.730092
C	-3.547466	-2.773216	-2.116724
C	0.910197	0.313550	-1.123111
C	2.871959	0.718461	0.344406
C	3.930531	-0.133150	0.647595
C	3.079674	2.088411	0.282162
C	5.186049	0.387517	0.914787
C	4.339805	2.608371	0.526385
C	5.386658	1.757867	0.849427
H	-2.082865	0.468839	0.413864
H	-4.754106	0.961732	-0.935984
H	-3.294730	1.924959	-1.121272
H	-3.007426	-1.684403	1.178459
H	-4.566896	-1.280909	0.473771
H	-4.850062	2.888753	0.576015
H	-3.306230	2.465771	1.286901
H	-3.142587	0.246209	2.699000
H	-4.580975	-0.738641	2.870548
H	-5.133044	1.700540	2.759981
H	-5.867875	0.810103	1.440506
H	-4.526104	-0.899310	-1.789418
H	-3.444412	-0.881448	-3.154278
H	-4.348139	-3.150037	-2.754320
H	-2.610551	-3.185363	-2.489831
H	-3.713174	-3.158042	-1.110287
H	2.250466	2.743176	0.048986
H	6.004771	-0.274595	1.161185
H	4.499559	3.676407	0.472619
H	6.371332	2.157852	1.051095

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	1.723690
O2	C16	1.212184
O3	C18	1.205538
N4	C16	1.334007
N4	C9	1.469524
N4	C15	1.465748
N5	C18	1.377727
N5	N7	1.349196
N5	C16	1.432725
N6	C18	1.375181
N6	N8	1.342583
N6	C19	1.407568
N7	N8	1.245686
C9	C10	1.529347
C9	C11	1.525564
C9	H25	1.088265
C10	C12	1.526480
C10	H27	1.092784
C10	H26	1.093738
C11	C13	1.525805
C11	H28	1.092321
C11	H29	1.095130
C12	H31	1.095381
C12	H30	1.092243
C12	C14	1.524325
C13	H33	1.092340
C13	C14	1.524217
C13	H32	1.095333
C14	H34	1.092668
C14	H35	1.095331
C15	H37	1.090655
C15	C17	1.518379
C15	H36	1.087059
C17	H39	1.089442
C17	H40	1.090168
C17	H38	1.090688
C19	C21	1.387005
C19	C20	1.392027
C20	C22	1.385212
C21	H41	1.081977
C21	C23	1.384895
C22	C24	1.386497
C22	H42	1.081393
C23	H43	1.081255
C23	C24	1.386944
C24	H44	1.081777

Solvation input


CPCM Dielectric	-0.03489848Eh
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	-1506.27510778	Eh
Nuclear Repulsion	2269.41984062	Eh
Electronic Energy	-3775.69494840	Eh
One Electron Energy	-6568.33265059	Eh
Two Electron Energy	2792.63770219	Eh
Potential Energy	-3007.44403343	Eh
Kinetic Energy	1501.16892565	Eh
Virial Ratio	2.00340147
Dispersion correction	-0.022875263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.75023	45.66031	-1.08992
y	7.68930	-6.34082	1.34849
z	3.89862	-1.79832	2.10029
μ [Debye]			6.92264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.27510778	Eh
Final Single Point Energy	-1506.29798304
CPCM Dielectric	-0.03489848	Eh
Nuclear Repulsion	2269.41984062	Eh
Dispersion correction	-0.022875263	Eh

Report data

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