triaziflam_CONF342_octanol

Title:	triaziflam_CONF342_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371288
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_CONF342_octanol
F	3.969590	-1.812354	0.777993
O	-1.954133	1.400818	0.430805
N	-1.442794	-2.032376	-0.685863
N	0.605175	-2.073867	0.354085
N	2.266936	-3.514729	-0.475186
N	0.139277	-3.450418	-1.514462
N	1.790660	-4.827427	-2.283026
C	-1.961813	-0.964907	0.145835
C	-1.497630	0.372129	-0.424739
C	2.779194	-2.150162	1.445295
C	-3.475424	-1.077161	0.214579
C	1.811135	-2.605282	0.362768
C	-0.202245	-2.532320	-0.615328
C	-1.665294	2.683268	0.122542
C	2.313810	-0.923736	2.198717
C	3.085555	-3.305016	2.378984
C	-0.950261	3.072441	-1.001619
C	-2.134346	3.645940	1.021298
C	-0.699477	4.428316	-1.233613
C	-1.890826	4.990514	0.800389
C	-1.168473	5.372360	-0.334514
C	1.383178	-3.908738	-1.406167
C	0.070366	4.837193	-2.455011
C	-2.388905	6.031728	1.758798
H	-1.545403	-1.081959	1.148080
H	-0.404091	0.386064	-0.488685
H	-1.898657	0.497812	-1.438072
H	-2.008675	-2.346515	-1.460052
H	-3.771779	-2.043466	0.623237
H	-3.927441	-0.973171	-0.774720
H	-3.897646	-0.305527	0.856106
H	1.408424	-1.134358	2.765174
H	2.104367	-0.087189	1.532347
H	3.083786	-0.615170	2.907010
H	3.493187	-4.157543	1.836468
H	2.179392	-3.633190	2.889286
H	3.804095	-3.000344	3.141373
H	-2.691362	3.326268	1.894842
H	-0.972843	6.424234	-0.512633
H	1.039514	4.337487	-2.501779
H	-0.466293	4.574411	-3.368792
H	0.249383	5.911654	-2.475591
H	-3.053005	6.741681	1.262470
H	-1.563956	6.610385	2.178314
H	2.724936	-5.195275	-2.235311
H	1.174077	-5.155597	-3.005974
H	-0.575908	2.344749	-1.710787
H	-2.938558	5.588455	2.588459

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	1.405862
O2	C14	1.350234
O2	C9	1.413701
N3	C8	1.449342
N3	H28	1.009095
N3	C13	1.339358
N4	C13	1.342337
N4	C12	1.317883
N5	C12	1.317959
N5	C22	1.342757
N6	C13	1.329655
N6	C22	1.330066
N7	C22	1.333759
N7	H45	1.005217
N7	H46	1.005248
C8	C11	1.519324
C8	H25	1.091601
C8	C9	1.526003
C9	H27	1.097024
C9	H26	1.095496
C10	C15	1.512729
C10	C16	1.516351
C10	C12	1.521886
C11	H31	1.088691
C11	H29	1.090217
C11	H30	1.092633
C14	C18	1.398038
C14	C17	1.387972
C15	H34	1.090759
C15	H33	1.089829
C15	H32	1.088558
C16	H37	1.091037
C16	H35	1.089628
C16	H36	1.090522
C17	C19	1.398253
C17	H47	1.082864
C18	H38	1.084221
C18	C20	1.384190
C19	C21	1.385480
C19	C23	1.500550
C20	C21	1.398429
C20	C24	1.500252
C21	H39	1.084637
C23	H41	1.091812
C23	H42	1.089466
C23	H40	1.091394
C24	H44	1.091503
C24	H43	1.091514
C24	H48	1.089471

Solvation input


CPCM Dielectric	-0.03219360Eh
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	-1111.29740260	Eh
Nuclear Repulsion	2047.51139714	Eh
Electronic Energy	-3158.80879974	Eh
One Electron Energy	-5582.06438084	Eh
Two Electron Energy	2423.25558109	Eh
Potential Energy	-2217.73188516	Eh
Kinetic Energy	1106.43448256	Eh
Virial Ratio	2.00439513
Dispersion correction	-0.020217910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.84794	10.64544	-1.20250
y	17.68910	-18.34177	-0.65267
z	4.64948	-5.43314	-0.78366
μ [Debye]			4.00775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.2974026	Eh
Final Single Point Energy	-1111.31762051
CPCM Dielectric	-0.0321936	Eh
Nuclear Repulsion	2047.51139714	Eh
Dispersion correction	-0.020217910	Eh

Report data

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