triaziflam_CONF162_octanol

Title:	triaziflam_CONF162_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371348
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_CONF162_octanol
F	2.691792	-2.677904	2.788223
O	-1.790005	1.603642	-0.024709
N	-0.676249	-1.015098	-0.056512
N	1.103766	-2.189955	0.813974
N	2.225578	-3.717364	-0.581229
N	0.391479	-2.482402	-1.426619
N	1.513243	-3.977343	-2.737304
C	-0.962569	-0.284899	1.160847
C	-0.821521	1.210246	0.929175
C	2.977246	-3.479849	1.682725
C	-2.326679	-0.669017	1.720212
C	2.030769	-3.089618	0.563441
C	0.297530	-1.916630	-0.224095
C	-1.871368	2.901359	-0.388475
C	2.740685	-4.925250	2.085784
C	4.420074	-3.225659	1.284250
C	-2.884507	3.213137	-1.299462
C	-1.028046	3.896673	0.083523
C	-3.059552	4.515190	-1.735063
C	-1.196284	5.214791	-0.351741
C	-2.205847	5.512329	-1.253159
C	1.369946	-3.371896	-1.555895
C	-4.147501	4.862857	-2.708038
C	-0.282385	6.284814	0.169549
H	-0.194932	-0.552091	1.886387
H	-0.970211	1.740582	1.876474
H	0.189572	1.433703	0.571561
H	-1.280776	-0.865629	-0.850494
H	-2.349074	-1.728857	1.973284
H	-3.130392	-0.479377	1.007843
H	-2.544003	-0.105578	2.628419
H	1.709095	-5.086227	2.402590
H	3.400041	-5.202978	2.909331
H	2.944842	-5.592843	1.250626
H	4.698643	-3.849122	0.437071
H	5.088156	-3.464601	2.112570
H	4.580525	-2.183880	1.003128
H	-0.236084	3.677705	0.788916
H	-2.337774	6.534750	-1.590534
H	-4.717224	3.984583	-3.009885
H	-4.848512	5.580622	-2.277947
H	-3.740017	5.321110	-3.610930
H	-0.491464	7.250116	-0.290330
H	0.764453	6.044254	-0.023500
H	2.277582	-4.612105	-2.890544
H	0.935228	-3.712381	-3.516068
H	-3.533386	2.422187	-1.658920
H	-0.386453	6.403643	1.249830

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	1.395251
O2	C14	1.350191
O2	C9	1.415138
N3	H28	1.009060
N3	C8	1.448148
N3	C13	1.337569
N4	C12	1.315863
N4	C13	1.342502
N5	C22	1.342173
N5	C12	1.319956
N6	C22	1.328650
N6	C13	1.332287
N7	C22	1.335226
N7	H46	1.005375
N7	H45	1.005296
C8	C11	1.523559
C8	C9	1.519548
C8	H25	1.089526
C9	H26	1.095783
C9	H27	1.095504
C10	C15	1.519079
C10	C16	1.518271
C10	C12	1.516870
C11	H30	1.090590
C11	H31	1.090657
C11	H29	1.089866
C14	C17	1.397696
C14	C18	1.387308
C15	H34	1.088508
C15	H32	1.091081
C15	H33	1.090923
C16	H37	1.090907
C16	H36	1.090661
C16	H35	1.088126
C17	C19	1.384099
C17	H47	1.084369
C18	C20	1.398282
C18	H38	1.082927
C19	C23	1.500395
C19	C21	1.398331
C20	C24	1.500634
C20	C21	1.385749
C21	H39	1.084699
C23	H42	1.091445
C23	H41	1.091596
C23	H40	1.089523
C24	H44	1.091333
C24	H43	1.089500
C24	H48	1.091768

Solvation input


CPCM Dielectric	-0.03054616Eh
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	-1111.29869087	Eh
Nuclear Repulsion	2016.58844440	Eh
Electronic Energy	-3127.88713527	Eh
One Electron Energy	-5520.43189227	Eh
Two Electron Energy	2392.54475700	Eh
Potential Energy	-2217.74019849	Eh
Kinetic Energy	1106.44150763	Eh
Virial Ratio	2.00438991
Dispersion correction	-0.019721186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.32267	6.39080	0.06812
y	14.56400	-14.60738	-0.04338
z	-0.44413	-0.54240	-0.98653
μ [Debye]			2.51594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29869087	Eh
Final Single Point Energy	-1111.31841205
CPCM Dielectric	-0.03054616	Eh
Nuclear Repulsion	2016.5884444	Eh
Dispersion correction	-0.019721186	Eh

Report data

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