Benzpyrimoxan_CONF50_water

Title:	Benzpyrimoxan_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352179
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_CONF50_water
F	-5.337420	1.336893	-1.730014
F	-4.697926	2.775582	-0.269091
F	-6.010248	1.172593	0.307577
O	3.127013	0.727187	1.375105
O	4.226309	0.945051	-0.652033
O	0.838126	-1.154467	0.437057
N	1.940591	-3.128565	0.065504
N	4.225017	-3.125612	-0.537674
C	3.103194	0.434892	0.001992
C	4.298360	2.783355	0.909745
C	3.121263	2.132057	1.610404
C	4.295149	2.363360	-0.547005
C	3.099600	-1.058478	-0.131879
C	1.946104	-1.812860	0.127329
C	4.217257	-1.790966	-0.459404
C	-0.377333	-1.881679	0.629011
C	-1.526708	-0.953045	0.385708
C	-2.571295	-0.884078	1.296032
C	-1.600581	-0.205459	-0.788162
C	-3.762424	0.620911	-0.142701
C	-3.690185	-0.105044	1.036098
C	-2.708097	0.578599	-1.051442
C	3.081525	-3.717880	-0.266043
C	-4.952162	1.470712	-0.453139
H	2.195811	0.872570	-0.448051
H	4.225038	3.869657	0.984243
H	5.234103	2.482133	1.386222
H	2.178058	2.566146	1.253851
H	3.165071	2.270807	2.690181
H	5.203902	2.673211	-1.061068
H	3.442707	2.814322	-1.070541
H	-0.408126	-2.286966	1.642024
H	-0.430552	-2.719631	-0.066909
H	5.155870	-1.298350	-0.676246
H	-2.522441	-1.451037	2.217055
H	-0.798243	-0.243192	-1.514094
H	-4.492047	-0.081353	1.761150
H	-2.745044	1.143414	-1.974034
H	3.060725	-4.799424	-0.321370

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	1.340426
F2	C24	1.342086
F3	C24	1.336828
O4	C9	1.404081
O4	C11	1.424450
O5	C12	1.423858
O5	C9	1.396209
O6	C14	1.325529
O6	C16	1.429344
N7	C14	1.317168
N7	C23	1.326253
N8	C15	1.336962
N8	C23	1.316107
C9	C13	1.499363
C9	H25	1.103379
C10	H26	1.091319
C10	C12	1.516089
C10	H27	1.092419
C10	C11	1.516796
C11	H29	1.089536
C11	H28	1.097816
C12	H31	1.097321
C12	H30	1.089082
C13	C14	1.402439
C13	C15	1.375852
C15	H34	1.081982
C16	H32	1.091513
C16	H33	1.090551
C16	C17	1.497538
C17	C19	1.393669
C17	C18	1.387303
C18	H35	1.082641
C18	C21	1.387939
C19	C22	1.382264
C19	H36	1.082658
C20	C21	1.386289
C20	C24	1.494660
C20	C22	1.392554
C21	H37	1.081316
C22	H38	1.082385
C23	H39	1.083158

Solvation input


CPCM Dielectric	-0.03204003Eh
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	-1253.60026776	Eh
Nuclear Repulsion	2039.50710171	Eh
Electronic Energy	-3293.10736947	Eh
One Electron Energy	-5770.16843358	Eh
Two Electron Energy	2477.06106411	Eh
Potential Energy	-2502.31494005	Eh
Kinetic Energy	1248.71467229	Eh
Virial Ratio	2.00391250
Dispersion correction	-0.016304816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.86520	-35.91460	-0.04940
y	0.44214	0.65353	1.09567
z	5.73535	-5.40077	0.33458
μ [Debye]			2.91462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60026776	Eh
Final Single Point Energy	-1253.61657257
CPCM Dielectric	-0.03204003	Eh
Nuclear Repulsion	2039.50710171	Eh
Dispersion correction	-0.016304816	Eh

Report data

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