triaziflam_CONF239_water

Title:	triaziflam_CONF239_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371233
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_water
F	3.279649	-5.043876	1.537506
O	-1.491808	1.852768	-0.055199
N	-0.104110	-0.614016	-0.121773
N	1.272651	-2.185009	0.850915
N	1.899724	-4.072408	-0.408861
N	0.452241	-2.444985	-1.353815
N	1.102023	-4.284015	-2.537453
C	-0.241539	0.175340	1.086709
C	-0.329265	1.648219	0.729488
C	2.723669	-3.805184	1.864508
C	-1.408299	-0.290724	1.950412
C	1.909156	-3.331826	0.676702
C	0.553349	-1.778786	-0.202653
C	-1.780207	3.102038	-0.490933
C	3.866807	-2.843530	2.139217
C	1.839779	-4.011888	3.081171
C	-2.938688	3.222804	-1.263127
C	-1.009686	4.220891	-0.211065
C	-3.331409	4.457632	-1.750079
C	-1.397663	5.471861	-0.700085
C	-2.550824	5.580476	-1.460622
C	1.146705	-3.575044	-1.408909
C	-4.576045	4.599730	-2.575522
C	-0.557486	6.676552	-0.394399
H	0.680247	0.067347	1.658455
H	-0.376310	2.234443	1.653020
H	0.565880	1.956061	0.179283
H	-0.722292	-0.404411	-0.891090
H	-1.270798	-1.329863	2.248422
H	-2.359726	-0.218241	1.423073
H	-1.476407	0.309192	2.858777
H	4.499943	-2.718886	1.259935
H	4.482747	-3.213869	2.959143
H	3.483938	-1.865550	2.422232
H	1.388668	-3.072975	3.393707
H	2.431795	-4.395398	3.912739
H	1.037698	-4.721074	2.871619
H	-0.108555	4.150529	0.384868
H	-2.852314	6.551259	-1.838292
H	-4.352633	5.018952	-3.557648
H	-5.071261	3.641652	-2.726670
H	-5.290132	5.273229	-2.099224
H	-0.441245	6.816960	0.681146
H	-0.997720	7.584499	-0.804062
H	1.623592	-5.138875	-2.621693
H	0.569322	-3.958139	-3.325047
H	-3.529305	2.338739	-1.474365
H	0.445620	6.575449	-0.811954

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	1.396568
O2	C9	1.417420
O2	C14	1.354147
N3	C13	1.339956
N3	C8	1.449965
N3	H28	1.008926
N4	C13	1.338812
N4	C12	1.323132
N5	C12	1.314153
N5	C22	1.347035
N6	C13	1.333873
N6	C22	1.327535
N7	C22	1.333510
N7	H46	1.005122
N7	H45	1.004946
C8	C11	1.524640
C8	C9	1.518116
C8	H25	1.090067
C9	H26	1.094890
C9	H27	1.094887
C10	C12	1.516042
C10	C16	1.517978
C10	C15	1.518884
C11	H29	1.089737
C11	H31	1.090718
C11	H30	1.090208
C14	C17	1.397479
C14	C18	1.387033
C15	H33	1.090326
C15	H34	1.087718
C15	H32	1.090658
C16	H36	1.090444
C16	H37	1.090959
C16	H35	1.087537
C17	H47	1.083984
C17	C19	1.384252
C18	H38	1.082647
C18	C20	1.398067
C19	C21	1.397811
C19	C23	1.500222
C20	C21	1.385638
C20	C24	1.500207
C21	H39	1.084413
C23	H41	1.089035
C23	H40	1.090977
C23	H42	1.091046
C24	H44	1.089035
C24	H43	1.090882
C24	H48	1.091236

Solvation input


CPCM Dielectric	-0.03596512Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1111.28622506	Eh
Nuclear Repulsion	2010.19770071	Eh
Electronic Energy	-3121.48392578	Eh
One Electron Energy	-5507.32845125	Eh
Two Electron Energy	2385.84452547	Eh
Potential Energy	-2217.72501777	Eh
Kinetic Energy	1106.43879270	Eh
Virial Ratio	2.00438111
Dispersion correction	-0.020127869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.09964	9.62198	-0.47766
y	24.81724	-23.25590	1.56134
z	5.89750	-5.96776	-0.07025
μ [Debye]			4.15403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28622506	Eh
Final Single Point Energy	-1111.30635293
CPCM Dielectric	-0.03596512	Eh
Nuclear Repulsion	2010.19770071	Eh
Dispersion correction	-0.020127869	Eh

Report data

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