triaziflam_CONF85_water

Title:	triaziflam_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371197
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_CONF85_water
F	1.262349	-2.078581	3.296955
O	-2.646413	1.429892	0.759900
N	-1.392157	-1.119925	-0.456914
N	0.370040	-1.655135	0.916641
N	2.527708	-1.785436	-0.014331
N	0.679162	-1.252850	-1.400275
N	2.792347	-1.412067	-2.252376
C	-2.340521	-1.009757	0.637318
C	-2.192810	0.274672	1.449708
C	2.256280	-2.254331	2.328872
C	-3.746659	-1.179601	0.085130
C	1.670163	-1.859361	0.985502
C	-0.079141	-1.340064	-0.309068
C	-1.870002	2.032131	-0.180256
C	2.624202	-3.727707	2.314888
C	3.426338	-1.370019	2.713426
C	-0.482561	2.004821	-0.190717
C	-2.559464	2.757547	-1.153023
C	0.220571	2.690664	-1.182841
C	-1.872328	3.451288	-2.137349
C	-0.477040	3.405485	-2.146835
C	1.974462	-1.478833	-1.200081
C	1.720297	2.641166	-1.193203
C	-2.611936	4.239328	-3.177733
H	-2.143490	-1.823240	1.338047
H	-2.833880	0.195563	2.328846
H	-1.169806	0.390876	1.812204
H	-1.682762	-0.765907	-1.356383
H	-3.868423	-2.165055	-0.363255
H	-3.980848	-0.434143	-0.676431
H	-4.482364	-1.084219	0.883476
H	1.760274	-4.348070	2.071164
H	3.004753	-4.031970	3.290772
H	3.399913	-3.922893	1.576680
H	3.139335	-0.318057	2.735562
H	4.244454	-1.482464	2.006244
H	3.795944	-1.648989	3.700676
H	-3.643266	2.772789	-1.133462
H	0.069897	3.936153	-2.918362
H	2.133903	3.231988	-2.009341
H	2.137603	3.022991	-0.260287
H	2.082738	1.617673	-1.306771
H	-3.688938	4.096232	-3.100381
H	-2.307417	3.952741	-4.185162
H	3.783882	-1.521647	-2.129039
H	2.445863	-1.122311	-3.150701
H	0.076089	1.457910	0.558578
H	-2.412048	5.307664	-3.078159

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	1.398561
O2	C14	1.359926
O2	C9	1.419903
N3	C8	1.452197
N3	H28	1.009368
N3	C13	1.339526
N4	C12	1.317866
N4	C13	1.342906
N5	C12	1.319286
N5	C22	1.343908
N6	C22	1.330018
N6	C13	1.331677
N7	C22	1.334436
N7	H46	1.005484
N7	H45	1.005167
C8	C9	1.526943
C8	H25	1.091603
C8	C11	1.520192
C9	H27	1.091533
C9	H26	1.090923
C10	C15	1.518683
C10	C12	1.517952
C10	C16	1.516221
C11	H30	1.091113
C11	H29	1.089493
C11	H31	1.089824
C14	C17	1.387749
C14	C18	1.395658
C15	H32	1.091157
C15	H33	1.090754
C15	H34	1.088474
C16	H36	1.087228
C16	H35	1.090635
C16	H37	1.090457
C17	H47	1.082887
C17	C19	1.396096
C18	C20	1.386481
C18	H38	1.084086
C19	C23	1.500578
C19	C21	1.388133
C20	C21	1.396072
C20	C24	1.500142
C21	H39	1.084436
C23	H41	1.090994
C23	H40	1.089138
C23	H42	1.091696
C24	H48	1.091427
C24	H43	1.089217
C24	H44	1.090769

Solvation input


CPCM Dielectric	-0.03581972Eh
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	-1111.28280133	Eh
Nuclear Repulsion	2181.79046650	Eh
Electronic Energy	-3293.07326783	Eh
One Electron Energy	-5850.93574553	Eh
Two Electron Energy	2557.86247770	Eh
Potential Energy	-2217.70874988	Eh
Kinetic Energy	1106.42594855	Eh
Virial Ratio	2.00438968
Dispersion correction	-0.024920571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.25214	2.16119	0.90905
y	6.95924	-7.14842	-0.18918
z	-6.10022	4.67734	-1.42288
μ [Debye]			4.31864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28280133	Eh
Final Single Point Energy	-1111.3077219
CPCM Dielectric	-0.03581972	Eh
Nuclear Repulsion	2181.7904665	Eh
Dispersion correction	-0.024920571	Eh

Report data

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