triaziflam_CONF239_octanol

Title:	triaziflam_CONF239_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371316
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_CONF239_octanol
F	3.269577	-5.043777	1.536369
O	-1.482861	1.850500	-0.049782
N	-0.135209	-0.630059	-0.109562
N	1.251763	-2.194324	0.851819
N	1.902315	-4.064851	-0.419500
N	0.462085	-2.434088	-1.365020
N	1.125368	-4.263585	-2.557757
C	-0.244463	0.170079	1.093837
C	-0.315642	1.640918	0.723044
C	2.712569	-3.806471	1.862008
C	-1.407300	-0.273956	1.975002
C	1.899160	-3.333539	0.671763
C	0.542084	-1.780886	-0.205421
C	-1.771772	3.095932	-0.487564
C	3.851883	-2.839377	2.136662
C	1.827614	-4.007836	3.079161
C	-2.931958	3.213909	-1.257785
C	-1.002541	4.217014	-0.212481
C	-3.327945	4.446897	-1.746018
C	-1.394275	5.466832	-0.701443
C	-2.549191	5.571866	-1.459468
C	1.158030	-3.562656	-1.423265
C	-4.574108	4.585617	-2.569941
C	-0.556612	6.673899	-0.397272
H	0.683050	0.049210	1.655330
H	-0.342774	2.237552	1.641299
H	0.578045	1.928827	0.158286
H	-0.731239	-0.401623	-0.891122
H	-1.264914	-1.303994	2.300958
H	-2.360738	-0.217904	1.449794
H	-1.475234	0.348238	2.868511
H	4.493040	-2.719626	1.262276
H	4.464251	-3.199436	2.964295
H	3.463263	-1.859397	2.407002
H	1.369024	-3.068308	3.380431
H	2.419176	-4.379804	3.916715
H	1.030045	-4.724430	2.877488
H	-0.099075	4.148947	0.380558
H	-2.854002	6.541628	-1.837652
H	-4.353620	5.002862	-3.554021
H	-5.069065	3.626742	-2.719409
H	-5.289824	5.258403	-2.094133
H	-0.441839	6.817947	0.678423
H	-0.997610	7.581259	-0.808363
H	1.642225	-5.121685	-2.640765
H	0.591698	-3.938513	-3.345264
H	-3.520581	2.327484	-1.465570
H	0.447637	6.575674	-0.813847

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	1.395430
O2	C9	1.415480
O2	C14	1.351378
N3	C13	1.338775
N3	C8	1.449250
N3	H28	1.009094
N4	C13	1.338780
N4	C12	1.322631
N5	C12	1.313652
N5	C22	1.346738
N6	C13	1.333320
N6	C22	1.327177
N7	C22	1.333957
N7	H46	1.005307
N7	H45	1.005170
C8	C11	1.525060
C8	C9	1.518526
C8	H25	1.090946
C9	H26	1.095400
C9	H27	1.095682
C10	C12	1.517228
C10	C16	1.518274
C10	C15	1.519455
C11	H29	1.089724
C11	H31	1.090916
C11	H30	1.089968
C14	C17	1.397566
C14	C18	1.387160
C15	H33	1.090694
C15	H34	1.088334
C15	H32	1.090859
C16	H36	1.090781
C16	H37	1.091007
C16	H35	1.088017
C17	H47	1.084159
C17	C19	1.383993
C18	C20	1.398065
C18	H38	1.082857
C19	C21	1.397900
C19	C23	1.500338
C20	C21	1.385448
C20	C24	1.500403
C21	H39	1.084606
C23	H41	1.089387
C23	H40	1.091385
C23	H42	1.091459
C24	H44	1.089393
C24	H43	1.091349
C24	H48	1.091650

Solvation input


CPCM Dielectric	-0.03147223Eh
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	-1111.29872749	Eh
Nuclear Repulsion	2010.99426387	Eh
Electronic Energy	-3122.29299136	Eh
One Electron Energy	-5508.80055125	Eh
Two Electron Energy	2386.50755989	Eh
Potential Energy	-2217.73289097	Eh
Kinetic Energy	1106.43416348	Eh
Virial Ratio	2.00439661
Dispersion correction	-0.020144483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.05259	9.58125	-0.47135
y	24.86388	-23.34552	1.51835
z	5.92580	-6.03667	-0.11087
μ [Debye]			4.05085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29872749	Eh
Final Single Point Energy	-1111.31887197
CPCM Dielectric	-0.03147223	Eh
Nuclear Repulsion	2010.99426387	Eh
Dispersion correction	-0.020144483	Eh

Report data

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