fentrazamide_CONF15_octanol

Title:	fentrazamide_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367731
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_CONF15_octanol
Cl	1.827543	2.186462	1.696546
O	-0.826549	-2.186859	-2.449711
O	1.323884	0.000389	-2.280716
N	-2.402421	-1.242495	-1.112375
N	-0.108680	-0.954400	-0.689584
N	1.761888	-0.257193	-0.003642
N	-0.010149	-1.201214	0.632064
N	1.092085	-0.783056	1.035467
C	-2.778805	-0.247407	-0.097554
C	-3.778868	0.771567	-0.641931
C	-3.303890	-0.902263	1.177989
C	-4.078627	1.829824	0.416990
C	-3.611543	0.155581	2.233313
C	-4.586890	1.202545	1.709639
C	-3.465772	-1.976509	-1.803128
C	-1.156146	-1.511035	-1.498689
C	-3.807188	-1.452950	-3.187722
C	1.036251	-0.359620	-1.166161
C	3.032169	0.329963	0.142565
C	3.192459	1.471867	0.921796
C	4.120577	-0.218469	-0.518625
C	4.444201	2.046694	1.064262
C	5.368850	0.368792	-0.396483
C	5.528565	1.492630	0.400647
H	-1.881696	0.317804	0.156457
H	-4.713943	0.279003	-0.925525
H	-3.375996	1.242637	-1.541373
H	-2.568533	-1.613988	1.557765
H	-4.214282	-1.470215	0.959289
H	-4.811479	2.538565	0.024211
H	-3.170067	2.406441	0.622142
H	-2.678899	0.644521	2.535159
H	-4.011968	-0.325178	3.128690
H	-4.751593	1.976266	2.463721
H	-5.560226	0.734022	1.527024
H	-3.178905	-3.027297	-1.863423
H	-4.348264	-1.940622	-1.166555
H	-2.965856	-1.529978	-3.874384
H	-4.623681	-2.047335	-3.600489
H	-4.134644	-0.414247	-3.163929
H	3.986098	-1.107219	-1.121282
H	4.569516	2.926549	1.680253
H	6.215450	-0.057329	-0.916957
H	6.503385	1.949234	0.508393

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	1.724494
O2	C16	1.212359
O3	C18	1.206056
N4	C16	1.332124
N4	C15	1.465139
N4	C9	1.470281
N5	N7	1.348102
N5	C18	1.375411
N5	C16	1.435855
N6	N8	1.343471
N6	C18	1.374224
N6	C19	1.407033
N7	N8	1.245998
C9	C11	1.526945
C9	C10	1.527999
C9	H25	1.090316
C10	C12	1.526787
C10	H27	1.092341
C10	H26	1.094262
C11	H28	1.091573
C11	C13	1.525580
C11	H29	1.095086
C12	H31	1.095471
C12	H30	1.092548
C12	C14	1.524058
C13	C14	1.523703
C13	H32	1.095444
C13	H33	1.092323
C14	H34	1.092891
C14	H35	1.095557
C15	H37	1.088717
C15	C17	1.519138
C15	H36	1.090910
C17	H38	1.088705
C17	H40	1.089356
C17	H39	1.091023
C19	C20	1.391703
C19	C21	1.386572
C20	C22	1.384767
C21	H41	1.082200
C21	C23	1.384911
C22	H42	1.081339
C22	C24	1.386801
C23	H43	1.081297
C23	C24	1.387061
C24	H44	1.081837

Solvation input


CPCM Dielectric	-0.03319472Eh
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	-1506.27548488	Eh
Nuclear Repulsion	2289.01092158	Eh
Electronic Energy	-3795.28640646	Eh
One Electron Energy	-6607.49468057	Eh
Two Electron Energy	2812.20827411	Eh
Potential Energy	-3007.44450124	Eh
Kinetic Energy	1501.16901636	Eh
Virial Ratio	2.00340166
Dispersion correction	-0.023233181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.26418	38.71104	-0.55314
y	-2.49619	3.36938	0.87318
z	-3.40209	4.88501	1.48292
μ [Debye]			4.59458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.27548488	Eh
Final Single Point Energy	-1506.29871806
CPCM Dielectric	-0.03319472	Eh
Nuclear Repulsion	2289.01092158	Eh
Dispersion correction	-0.023233181	Eh

Report data

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