triaziflam_CONF206_octanol

Title:	triaziflam_CONF206_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371329
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_CONF206_octanol
F	3.795369	-3.427295	1.867370
O	-1.927888	1.270991	-0.378891
N	-1.166690	-1.459148	-0.436660
N	0.653321	-2.150136	0.790746
N	2.478681	-3.115679	-0.337849
N	0.586293	-2.377246	-1.562693
N	2.392513	-3.296376	-2.612511
C	-1.848844	-0.847035	0.685257
C	-1.494200	0.629250	0.804143
C	2.506926	-2.940803	2.090979
C	-3.347386	-1.081990	0.566176
C	1.847096	-2.718292	0.743087
C	0.055589	-2.004691	-0.397825
C	-1.713406	2.592906	-0.541524
C	2.631109	-1.640913	2.864735
C	1.741045	-3.999127	2.867162
C	-1.052998	3.397179	0.375704
C	-2.206976	3.141984	-1.728391
C	-0.880293	4.759008	0.108147
C	-2.043736	4.488792	-2.000310
C	-1.375029	5.291939	-1.071471
C	1.796503	-2.916250	-1.481447
C	-0.161315	5.621029	1.103773
C	-2.574085	5.086948	-3.269619
H	-1.488462	-1.323174	1.597610
H	-1.984478	1.057481	1.686042
H	-0.412124	0.740851	0.935970
H	-1.557929	-1.317713	-1.355656
H	-3.571755	-2.148252	0.590047
H	-3.756884	-0.675125	-0.359504
H	-3.873938	-0.612731	1.397254
H	3.199477	-0.895972	2.306004
H	3.136421	-1.815925	3.815346
H	1.648662	-1.224743	3.077336
H	1.684204	-4.936584	2.311752
H	0.724659	-3.665993	3.069359
H	2.227813	-4.195875	3.823422
H	-2.721014	2.498304	-2.433563
H	-1.242822	6.348586	-1.277941
H	-0.667267	5.619272	2.071062
H	0.855863	5.264848	1.276896
H	-0.096621	6.654904	0.766317
H	-3.289622	5.884716	-3.062237
H	-3.076378	4.343648	-3.887778
H	3.314711	-3.695806	-2.589391
H	1.939886	-3.158689	-3.499619
H	-0.663807	2.992722	1.302008
H	-1.772947	5.527207	-3.866074

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	1.395264
O2	C14	1.349041
O2	C9	1.414032
N3	H28	1.008774
N3	C8	1.448694
N3	C13	1.339064
N4	C12	1.322940
N4	C13	1.338334
N5	C12	1.313483
N5	C22	1.346460
N6	C13	1.333177
N6	C22	1.327303
N7	H45	1.005250
N7	C22	1.333803
N7	H46	1.005380
C8	C9	1.522933
C8	H25	1.090400
C8	C11	1.521516
C9	H26	1.096130
C9	H27	1.095774
C10	C12	1.517135
C10	C16	1.519567
C10	C15	1.517839
C11	H29	1.089874
C11	H30	1.090922
C11	H31	1.090024
C14	C18	1.397767
C14	C17	1.387192
C15	H32	1.090944
C15	H33	1.090702
C15	H34	1.087933
C16	H37	1.090911
C16	H36	1.088532
C16	H35	1.091117
C17	H47	1.083095
C17	C19	1.398568
C18	C20	1.383647
C18	H38	1.084355
C19	C21	1.385741
C19	C23	1.500427
C20	C24	1.500069
C20	C21	1.398197
C21	H39	1.084717
C23	H41	1.091553
C23	H42	1.089477
C23	H40	1.091622
C24	H48	1.091517
C24	H43	1.091528
C24	H44	1.089456

Solvation input


CPCM Dielectric	-0.03202542Eh
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	-1111.29865815	Eh
Nuclear Repulsion	2049.18750889	Eh
Electronic Energy	-3160.48616704	Eh
One Electron Energy	-5585.35177801	Eh
Two Electron Energy	2424.86561097	Eh
Potential Energy	-2217.74016259	Eh
Kinetic Energy	1106.44150445	Eh
Virial Ratio	2.00438989
Dispersion correction	-0.020335214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.34854	13.25037	-1.09817
y	19.22951	-18.58874	0.64077
z	5.48895	-5.53046	-0.04151
μ [Debye]			3.23347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29865815	Eh
Final Single Point Energy	-1111.31899336
CPCM Dielectric	-0.03202542	Eh
Nuclear Repulsion	2049.18750889	Eh
Dispersion correction	-0.020335214	Eh

Report data

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