triaziflam_CONF122_octanol

Title:	triaziflam_CONF122_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371357
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_CONF122_octanol
F	3.983059	-2.036329	1.149464
O	-2.838128	1.519657	-1.050160
N	-1.536652	-1.900477	-0.656150
N	0.561724	-1.666486	0.270606
N	2.130943	-3.392235	-0.043591
N	-0.038981	-3.580936	-0.981645
N	1.519819	-5.225642	-1.259478
C	-2.049596	-0.633688	-0.181946
C	-2.347291	0.242281	-1.403440
C	2.723805	-1.453542	1.297456
C	-3.284228	-0.841021	0.682480
C	1.747771	-2.229166	0.432486
C	-0.306439	-2.389014	-0.447753
C	-1.982919	2.491809	-0.653472
C	2.830688	-0.003700	0.864484
C	2.321029	-1.587473	2.756906
C	-0.597303	2.376847	-0.654346
C	-2.582759	3.683935	-0.246394
C	0.190757	3.460327	-0.262428
C	-1.808499	4.764037	0.148761
C	-0.418811	4.642778	0.134093
C	1.187738	-4.036281	-0.755516
C	1.686717	3.336563	-0.251753
C	-2.449336	6.050144	0.580771
H	-1.265199	-0.171683	0.416614
H	-1.467014	0.313000	-2.049491
H	-3.141149	-0.220035	-1.995409
H	-2.162208	-2.493462	-1.182265
H	-3.671148	0.107062	1.055271
H	-3.048861	-1.462395	1.546669
H	-4.083208	-1.330198	0.120211
H	3.570253	0.516799	1.474190
H	1.876671	0.503336	0.988168
H	3.127121	0.081403	-0.181997
H	3.030064	-1.060715	3.397334
H	2.291659	-2.634003	3.064629
H	1.333900	-1.158627	2.923849
H	-3.664438	3.758846	-0.250040
H	0.194037	5.485473	0.436387
H	2.057293	3.117259	0.752078
H	2.030951	2.538277	-0.908659
H	2.165398	4.262541	-0.571675
H	-2.155635	6.877117	-0.068214
H	-2.149026	6.321343	1.594444
H	2.449819	-5.585905	-1.133526
H	0.867702	-5.740313	-1.825690
H	-0.103942	1.462346	-0.958660
H	-3.536777	5.986015	0.563489

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	1.395444
O2	C14	1.354187
O2	C9	1.413300
N3	C8	1.446629
N3	C13	1.339971
N3	H28	1.009826
N4	C12	1.322695
N4	C13	1.338579
N5	C22	1.345834
N5	C12	1.313849
N6	C22	1.327898
N6	C13	1.333136
N7	H45	1.005263
N7	C22	1.333730
N7	H46	1.005355
C8	C11	1.521360
C8	H25	1.089496
C8	C9	1.532316
C9	H27	1.092874
C9	H26	1.094199
C10	C16	1.519921
C10	C12	1.517369
C10	C15	1.516882
C11	H30	1.090104
C11	H29	1.089744
C11	H31	1.092616
C14	C18	1.395237
C14	C17	1.390377
C15	H32	1.090696
C15	H33	1.087443
C15	H34	1.090980
C16	H37	1.089129
C16	H36	1.091229
C16	H35	1.091033
C17	H47	1.082739
C17	C19	1.395911
C18	H38	1.084276
C18	C20	1.386451
C19	C23	1.501109
C19	C21	1.388162
C20	C21	1.395045
C20	C24	1.500459
C21	H39	1.084942
C23	H41	1.089625
C23	H42	1.090376
C23	H40	1.092290
C24	H43	1.091479
C24	H44	1.091452
C24	H48	1.089467

Solvation input


CPCM Dielectric	-0.03283255Eh
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	-1111.29567527	Eh
Nuclear Repulsion	2105.43348018	Eh
Electronic Energy	-3216.72915545	Eh
One Electron Energy	-5697.56491102	Eh
Two Electron Energy	2480.83575557	Eh
Potential Energy	-2217.72652702	Eh
Kinetic Energy	1106.43085175	Eh
Virial Ratio	2.00439686
Dispersion correction	-0.022892547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.83312	7.83224	-1.00088
y	20.14907	-20.55264	-0.40357
z	5.70538	-6.07481	-0.36944
μ [Debye]			2.89934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29567527	Eh
Final Single Point Energy	-1111.31856782
CPCM Dielectric	-0.03283255	Eh
Nuclear Repulsion	2105.43348018	Eh
Dispersion correction	-0.022892547	Eh

Report data

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