triaziflam_CONF256_octanol

Title:	triaziflam_CONF256_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371307
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H24FN5O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
triaziflam_CONF256_octanol
F	3.809416	-2.625873	0.740456
O	-1.168931	0.882193	0.520311
N	-1.880922	-1.751983	-0.067733
N	0.321240	-1.957935	0.583918
N	1.897694	-2.721480	-0.988933
N	-0.382415	-2.504238	-1.606156
N	1.182361	-3.251355	-3.091835
C	-2.328144	-1.095750	1.141589
C	-2.431846	0.409877	0.938897
C	2.616193	-2.117398	1.256812
C	-3.675296	-1.654120	1.572543
C	1.540543	-2.292517	0.201107
C	-0.614705	-2.072781	-0.366135
C	-1.031843	2.163943	0.125866
C	2.824952	-0.639075	1.535559
C	2.289815	-2.900341	2.514869
C	-2.026504	3.125470	0.231837
C	0.212364	2.499552	-0.416201
C	-1.782354	4.431176	-0.204972
C	0.464384	3.789467	-0.848686
C	-0.544758	4.751549	-0.739890
C	0.881683	-2.814415	-1.867502
C	-2.865057	5.462968	-0.086480
C	1.800264	4.159885	-1.421380
H	-1.592596	-1.296833	1.920570
H	-3.198240	0.632760	0.186125
H	-2.735954	0.885451	1.878322
H	-2.539773	-1.813396	-0.830599
H	-3.603830	-2.722575	1.774714
H	-4.435750	-1.505042	0.802720
H	-4.023014	-1.164643	2.482946
H	3.611197	-0.498444	2.279356
H	1.911133	-0.188454	1.920338
H	3.110410	-0.101050	0.629710
H	2.147838	-3.960806	2.301181
H	1.379497	-2.524867	2.978089
H	3.100335	-2.801737	3.238858
H	0.978264	1.735703	-0.495473
H	-0.354737	5.763963	-1.079280
H	-2.537029	6.433339	-0.457674
H	-3.753526	5.174781	-0.651508
H	-3.178098	5.593632	0.951135
H	1.696191	4.648715	-2.391325
H	2.438234	3.286767	-1.554556
H	2.136253	-3.452865	-3.337007
H	0.476285	-3.300742	-3.805700
H	-2.995407	2.887268	0.653466
H	2.328733	4.858358	-0.769276

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C10	1.396049
O2	C14	1.348059
O2	C9	1.411825
N3	C13	1.339873
N3	H28	1.009862
N3	C8	1.446758
N4	C12	1.321056
N4	C13	1.338575
N5	C12	1.314443
N5	C22	1.346402
N6	C13	1.333329
N6	C22	1.327575
N7	H45	1.005299
N7	C22	1.334284
N7	H46	1.005279
C8	C9	1.522745
C8	H25	1.090081
C8	C11	1.520630
C9	H26	1.097134
C9	H27	1.095980
C10	C15	1.518789
C10	C12	1.517301
C10	C16	1.517310
C11	H29	1.089760
C11	H31	1.090564
C11	H30	1.092310
C14	C18	1.398042
C14	C17	1.387485
C15	H34	1.091567
C15	H32	1.091418
C15	H33	1.089119
C16	H37	1.091250
C16	H36	1.088224
C16	H35	1.091057
C17	H47	1.083182
C17	C19	1.398313
C18	H38	1.084598
C18	C20	1.383632
C19	C23	1.500294
C19	C21	1.385792
C20	C24	1.499921
C20	C21	1.398501
C21	H39	1.084562
C23	H42	1.091656
C23	H40	1.089499
C23	H41	1.091644
C24	H48	1.091963
C24	H44	1.089530
C24	H43	1.091137

Solvation input


CPCM Dielectric	-0.03590330Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1111.29775964	Eh
Nuclear Repulsion	2116.18436274	Eh
Electronic Energy	-3227.48212238	Eh
One Electron Energy	-5720.03777645	Eh
Two Electron Energy	2492.55565407	Eh
Potential Energy	-2217.73935957	Eh
Kinetic Energy	1106.44159993	Eh
Virial Ratio	2.00438899
Dispersion correction	-0.021583803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.82533	10.58718	-2.23815
y	18.38552	-17.74970	0.63582
z	7.28693	-7.41470	-0.12777
μ [Debye]			5.92294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29775964	Eh
Final Single Point Energy	-1111.31934345
CPCM Dielectric	-0.0359033	Eh
Nuclear Repulsion	2116.18436274	Eh
Dispersion correction	-0.021583803	Eh

Report data

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