triaziflam_CONF216_octanol

Title:	triaziflam_CONF216_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371323
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_CONF216_octanol
F	3.884113	-3.316233	2.127194
O	-1.921071	1.474790	-0.361454
N	-0.575705	-1.025427	-0.428831
N	0.915179	-2.268872	0.812184
N	2.683584	-3.346152	-0.302097
N	1.108653	-2.079698	-1.538454
N	2.826396	-3.169056	-2.575432
C	-1.347777	-0.566407	0.708072
C	-1.305325	0.949813	0.798988
C	2.507042	-3.591207	2.090223
C	-2.767413	-1.116570	0.664201
C	1.998787	-3.017619	0.775241
C	0.506472	-1.810281	-0.382109
C	-1.946135	2.809726	-0.558257
C	1.880595	-2.952469	3.308884
C	2.338189	-5.098304	2.093584
C	-1.435762	3.740836	0.334577
C	-2.536558	3.233991	-1.752055
C	-1.512621	5.105220	0.037061
C	-2.619659	4.581781	-2.054206
C	-2.102869	5.513251	-1.148352
C	2.188374	-2.849955	-1.447526
C	-0.949730	6.103089	1.005594
C	-3.255414	5.045675	-3.331073
H	-0.854497	-0.937587	1.605820
H	-1.832503	1.276842	1.702545
H	-0.265525	1.286500	0.874365
H	-0.854609	-0.710183	-1.346456
H	-3.291181	-0.830195	-0.248306
H	-3.347752	-0.752593	1.512963
H	-2.753356	-2.205362	0.713303
H	0.815432	-3.169511	3.355863
H	2.002986	-1.869907	3.312020
H	2.341392	-3.354351	4.212224
H	2.722679	-5.524324	3.021361
H	2.862070	-5.557516	1.256183
H	1.283823	-5.364832	2.018135
H	-2.928965	2.492910	-2.439164
H	-2.164939	6.571226	-1.378733
H	-1.101993	7.125851	0.662530
H	-1.413590	6.009792	1.989184
H	0.123034	5.957263	1.145778
H	-2.560069	5.637929	-3.928491
H	-4.122522	5.678838	-3.134194
H	3.660597	-3.728827	-2.544044
H	2.512970	-2.808076	-3.459757
H	-0.975051	3.434511	1.265584
H	-3.589394	4.208763	-3.943512

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	1.404743
O2	C14	1.349598
O2	C9	1.414698
N3	H28	1.009555
N3	C13	1.337642
N3	C8	1.448911
N4	C12	1.317647
N4	C13	1.343013
N5	C12	1.318157
N5	C22	1.342927
N6	C22	1.329421
N6	C13	1.331293
N7	H45	1.005097
N7	H46	1.005273
N7	C22	1.334567
C8	C9	1.519536
C8	C11	1.523145
C8	H25	1.089519
C9	H26	1.096029
C9	H27	1.095547
C10	C12	1.522007
C10	C16	1.516530
C10	C15	1.511806
C11	H29	1.090419
C11	H30	1.090720
C11	H31	1.089989
C14	C17	1.387299
C14	C18	1.397767
C15	H33	1.089463
C15	H34	1.090810
C15	H32	1.088065
C16	H35	1.090915
C16	H37	1.090146
C16	H36	1.089297
C17	C19	1.398559
C17	H47	1.082988
C18	H38	1.084114
C18	C20	1.383741
C19	C21	1.385672
C19	C23	1.500215
C20	C24	1.499924
C20	C21	1.398313
C21	H39	1.084546
C23	H41	1.091476
C23	H40	1.089458
C23	H42	1.091668
C24	H43	1.091411
C24	H44	1.091574
C24	H48	1.089516

Solvation input


CPCM Dielectric	-0.03102850Eh
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	-1111.29759236	Eh
Nuclear Repulsion	2019.12808539	Eh
Electronic Energy	-3130.42567775	Eh
One Electron Energy	-5525.17881795	Eh
Two Electron Energy	2394.75314020	Eh
Potential Energy	-2217.74396299	Eh
Kinetic Energy	1106.44637063	Eh
Virial Ratio	2.00438451
Dispersion correction	-0.019948913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.61658	15.53600	-1.08058
y	15.08925	-14.71030	0.37895
z	3.96214	-4.23901	-0.27687
μ [Debye]			2.99447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29759236	Eh
Final Single Point Energy	-1111.31754127
CPCM Dielectric	-0.0310285	Eh
Nuclear Repulsion	2019.12808539	Eh
Dispersion correction	-0.019948913	Eh

Report data

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