Benzpyrimoxan_CONF37_gas

Title:	Benzpyrimoxan_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352252
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15F3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Benzpyrimoxan_CONF37_gas
F	-4.725114	2.158181	0.405580
F	-4.520997	0.751800	2.016036
F	-5.749877	0.267086	0.319623
O	2.553919	1.456050	-0.148465
O	4.629022	0.621552	0.423197
O	1.268269	-0.999274	-1.356356
N	1.030494	-2.440445	0.404942
N	2.515299	-2.342650	2.237796
C	3.426034	0.365001	-0.224129
C	4.442066	2.951896	-0.165618
C	3.097119	2.595884	-0.780557
C	5.317242	1.707961	-0.158404
C	2.760334	-0.806091	0.430758
C	1.661038	-1.437494	-0.162076
C	3.142039	-1.322868	1.650795
C	0.037418	-1.474814	-1.872730
C	-1.150643	-0.877831	-1.168427
C	-2.330848	-1.601035	-1.068968
C	-1.107727	0.414403	-0.656242
C	-3.413770	0.248460	0.010538
C	-3.459277	-1.045000	-0.489257
C	-2.229028	0.970813	-0.066785
C	1.490152	-2.842379	1.582900
C	-4.606221	0.855270	0.684516
H	3.629533	0.141773	-1.289612
H	4.922872	3.750243	-0.735298
H	4.299957	3.312673	0.855286
H	3.213817	2.413101	-1.859822
H	2.373287	3.402051	-0.660428
H	6.226950	1.856076	0.423207
H	5.619484	1.455582	-1.186156
H	-0.007922	-2.565384	-1.843627
H	0.044138	-1.164441	-2.919108
H	3.985921	-0.903898	2.184004
H	-2.372772	-2.616438	-1.443511
H	-0.191239	0.988841	-0.699399
H	-4.365690	-1.631046	-0.426479
H	-2.171733	1.976328	0.328076
H	0.963079	-3.668871	2.046257

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	C24	1.337729
F2	C24	1.338251
F3	C24	1.336808
O4	C11	1.412030
O4	C9	1.398820
O5	C9	1.389975
O5	C12	1.411450
O6	C14	1.331394
O6	C16	1.416960
N7	C14	1.313395
N7	C23	1.326809
N8	C15	1.333165
N8	C23	1.315121
C9	C13	1.497828
C9	H25	1.107473
C10	C12	1.520973
C10	H27	1.092062
C10	H26	1.092276
C10	C11	1.521110
C11	H28	1.100836
C11	H29	1.090078
C12	H31	1.100600
C12	H30	1.089852
C13	C15	1.378857
C13	C14	1.399490
C15	H34	1.082582
C16	C17	1.504633
C16	H33	1.091459
C16	H32	1.091900
C17	C19	1.390699
C17	C18	1.387732
C18	C21	1.385132
C18	H35	1.083090
C19	H36	1.082493
C19	C22	1.383607
C20	C22	1.389743
C20	C24	1.498134
C20	C21	1.387409
C21	H37	1.081192
C22	H38	1.081785
C23	H39	1.084248

Total SCF energy

	Value	Units
Total Energy	-1253.58393739	Eh
Nuclear Repulsion	2095.15746235	Eh
Electronic Energy	-3348.74139974	Eh
One Electron Energy	-5881.24751346	Eh
Two Electron Energy	2532.50611372	Eh
Potential Energy	-2502.34393277	Eh
Kinetic Energy	1248.75999538	Eh
Virial Ratio	2.00386299
Dispersion correction	-0.017769378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.21204	-36.92654	1.28550
y	3.31456	-2.76674	0.54781
z	-10.48946	8.95800	-1.53147
μ [Debye]			5.26956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.58393739	Eh
Final Single Point Energy	-1253.60170677
Nuclear Repulsion	2095.15746235	Eh
Dispersion correction	-0.017769378	Eh

Report data

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