triaziflam_CONF128_octanol

Title:	triaziflam_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371354
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_CONF128_octanol
F	4.093797	-2.019967	0.095638
O	-3.017202	1.542256	-0.113652
N	-1.688739	-1.870791	-0.444524
N	0.558507	-1.674996	0.019576
N	2.043411	-3.258428	-0.887979
N	-0.281752	-3.426974	-1.327762
N	1.199554	-4.932395	-2.193306
C	-2.078605	-0.683243	0.283484
C	-2.696633	0.302605	-0.712233
C	2.888204	-1.491067	0.558472
C	-3.033199	-1.028222	1.416959
C	1.758967	-2.194588	-0.171148
C	-0.438762	-2.330618	-0.586094
C	-2.052729	2.473605	0.082174
C	2.896646	-0.001505	0.269108
C	2.791063	-1.785915	2.045927
C	-2.451178	3.601953	0.798968
C	-0.749467	2.382460	-0.395744
C	-1.564530	4.642423	1.030952
C	0.148049	3.427962	-0.175027
C	-0.264995	4.547665	0.534308
C	0.971596	-3.846463	-1.452617
C	-1.990607	5.855737	1.803701
C	1.555178	3.334374	-0.689168
H	-1.168453	-0.252304	0.700743
H	-2.043763	0.431160	-1.579977
H	-3.644366	-0.095738	-1.082138
H	-2.414682	-2.410853	-0.892708
H	-3.947562	-1.489397	1.037574
H	-3.314633	-0.138873	1.980093
H	-2.566103	-1.725532	2.112607
H	2.948014	0.197280	-0.801905
H	3.758065	0.467504	0.746230
H	1.997662	0.468897	0.659985
H	3.624749	-1.327458	2.579450
H	2.808225	-2.859379	2.239791
H	1.865928	-1.383399	2.454518
H	-0.405860	1.516601	-0.946963
H	0.432950	5.360435	0.704753
H	-3.035379	5.796098	2.105872
H	-1.390347	5.978815	2.706893
H	-1.865803	6.765218	1.213782
H	2.257848	3.119827	0.118726
H	1.873150	4.271864	-1.146336
H	2.132870	-5.293705	-2.285494
H	0.434978	-5.429149	-2.616395
H	-3.468653	3.659653	1.168243
H	1.660969	2.547375	-1.434756

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	1.395495
O2	C14	1.354979
O2	C9	1.413435
N3	C8	1.446465
N3	C13	1.339375
N3	H28	1.009717
N4	C12	1.321914
N4	C13	1.338365
N5	C12	1.313968
N5	C22	1.346621
N6	C13	1.332937
N6	C22	1.327570
N7	H45	1.005048
N7	C22	1.334104
N7	H46	1.005159
C8	C11	1.521521
C8	H25	1.090041
C8	C9	1.531440
C9	H26	1.093501
C9	H27	1.092568
C10	C12	1.517387
C10	C16	1.519505
C10	C15	1.517431
C11	H31	1.090113
C11	H30	1.089618
C11	H29	1.092097
C14	C18	1.391116
C14	C17	1.394892
C15	H33	1.090714
C15	H34	1.087306
C15	H32	1.090515
C16	H37	1.088504
C16	H36	1.090964
C16	H35	1.090808
C17	C19	1.386557
C17	H47	1.083951
C18	H38	1.082414
C18	C20	1.395466
C19	C21	1.394427
C19	C23	1.500271
C20	C21	1.388343
C20	C24	1.501037
C21	H39	1.084792
C23	H42	1.091209
C23	H41	1.091428
C23	H40	1.089226
C24	H43	1.092002
C24	H48	1.089248
C24	H44	1.090411

Solvation input


CPCM Dielectric	-0.03294800Eh
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	-1111.29571669	Eh
Nuclear Repulsion	2110.32317530	Eh
Electronic Energy	-3221.61889199	Eh
One Electron Energy	-5707.37454438	Eh
Two Electron Energy	2485.75565238	Eh
Potential Energy	-2217.73743272	Eh
Kinetic Energy	1106.44171603	Eh
Virial Ratio	2.00438704
Dispersion correction	-0.022969651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.07486	5.98940	-1.08547
y	18.93364	-19.35167	-0.41803
z	9.16189	-9.36344	-0.20155
μ [Debye]			3.00062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29571669	Eh
Final Single Point Energy	-1111.31868634
CPCM Dielectric	-0.032948	Eh
Nuclear Repulsion	2110.3231753	Eh
Dispersion correction	-0.022969651	Eh

Report data

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