fentrazamide_CONF22_octanol

Title:	fentrazamide_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367727
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_CONF22_octanol
Cl	4.156285	-1.329143	0.563388
O	-1.226303	-3.146868	-0.242053
O	0.297656	0.160140	-1.572699
N	-2.494541	-1.276919	-0.504530
N	-0.293412	-1.139160	0.282015
N	1.474111	-0.001575	0.441541
N	0.273369	-1.390948	1.474673
N	1.307889	-0.702662	1.577227
C	-2.771741	0.114703	-0.122046
C	-3.216044	0.962414	-1.310359
C	-3.775380	0.181327	1.029584
C	-3.444962	2.406504	-0.872974
C	-4.003975	1.629999	1.451070
C	-4.444894	2.491556	0.274123
C	-3.567151	-2.051583	-1.133886
C	-1.393659	-1.949246	-0.175943
C	-3.302731	-2.337879	-2.600708
C	0.466829	-0.264601	-0.453494
C	2.577659	0.846022	0.232101
C	3.876090	0.345633	0.271228
C	2.358584	2.186891	-0.047824
C	4.952353	1.192370	0.061990
C	3.433073	3.028359	-0.281965
C	4.726224	2.531209	-0.217995
H	-1.846599	0.549913	0.253006
H	-4.144005	0.568188	-1.736147
H	-2.459432	0.920161	-2.096409
H	-3.398864	-0.404221	1.872064
H	-4.730005	-0.263747	0.732593
H	-3.791382	2.994176	-1.725870
H	-2.491875	2.846931	-0.560811
H	-3.077766	2.035464	1.872352
H	-4.747011	1.664993	2.250919
H	-4.567430	3.529660	0.592177
H	-5.427182	2.155258	-0.074809
H	-3.718922	-2.979404	-0.581766
H	-4.488956	-1.483590	-1.032259
H	-3.175383	-1.416472	-3.169093
H	-2.414870	-2.952674	-2.745368
H	-4.150031	-2.877896	-3.024851
H	1.346323	2.568297	-0.073424
H	5.960961	0.805032	0.105158
H	3.258243	4.072142	-0.503208
H	5.570253	3.185310	-0.390519

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	1.723004
O2	C16	1.211064
O3	C18	1.208985
N4	C9	1.469607
N4	C15	1.465157
N4	C16	1.331140
N5	N7	1.344273
N5	C18	1.372514
N5	C16	1.441009
N6	N8	1.344967
N6	C18	1.372912
N6	C19	1.407162
N7	N8	1.246791
C9	C11	1.529046
C9	C10	1.525814
C9	H25	1.089018
C10	H27	1.091843
C10	H26	1.094450
C10	C12	1.526141
C11	H28	1.092888
C11	H29	1.094351
C11	C13	1.525961
C12	C14	1.524116
C12	H31	1.095352
C12	H30	1.092152
C13	C14	1.523776
C13	H32	1.095328
C13	H33	1.092285
C14	H34	1.092627
C14	H35	1.095326
C15	H36	1.090286
C15	C17	1.517712
C15	H37	1.087506
C17	H38	1.090078
C17	H40	1.090611
C17	H39	1.089586
C19	C20	1.392064
C19	C21	1.387185
C20	C22	1.385311
C21	C23	1.384708
C21	H41	1.082034
C22	H42	1.081288
C22	C24	1.386368
C23	C24	1.386899
C23	H43	1.081202
C24	H44	1.081664

Solvation input


CPCM Dielectric	-0.03300934Eh
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	-1506.27467961	Eh
Nuclear Repulsion	2294.53482868	Eh
Electronic Energy	-3800.80950829	Eh
One Electron Energy	-6618.33119480	Eh
Two Electron Energy	2817.52168651	Eh
Potential Energy	-3007.44488639	Eh
Kinetic Energy	1501.17020679	Eh
Virial Ratio	2.00340033
Dispersion correction	-0.023902024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.60594	44.58636	-1.01958
y	16.60120	-13.61638	2.98482
z	-9.17307	9.09889	-0.07418
μ [Debye]			8.01943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.27467961	Eh
Final Single Point Energy	-1506.29858163
CPCM Dielectric	-0.03300934	Eh
Nuclear Repulsion	2294.53482868	Eh
Dispersion correction	-0.023902024	Eh

Report data

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