Benzpyrimoxan_CONF28_water

Title:	Benzpyrimoxan_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352190
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_CONF28_water
F	-5.311066	1.904304	-1.064101
F	-4.260383	2.851861	0.552899
F	-5.479383	1.122366	0.928040
O	3.117249	0.778339	-0.946481
O	2.412455	0.701237	1.264983
O	1.081005	-1.255030	-0.477513
N	2.156320	-3.260749	-0.233557
N	4.393513	-3.339582	0.532966
C	3.360194	0.259655	0.331773
C	2.168718	2.767093	0.036459
C	3.164437	2.201680	-0.957085
C	2.407776	2.120500	1.387139
C	3.301034	-1.232993	0.253241
C	2.162625	-1.945465	-0.158999
C	4.386658	-2.004776	0.590835
C	-0.146951	-1.928166	-0.734034
C	-1.265572	-0.941869	-0.561662
C	-2.434045	-1.103733	-1.298642
C	-1.195071	0.093657	0.364405
C	-3.436573	0.773075	-0.185037
C	-3.516954	-0.260268	-1.111278
C	-2.271504	0.945889	0.551211
C	3.272209	-3.889618	0.116463
C	-4.615690	1.662414	0.053342
H	4.366542	0.568742	0.665899
H	2.292250	3.848496	0.114317
H	1.146878	2.573420	-0.299600
H	4.179334	2.542101	-0.712839
H	2.944181	2.515560	-1.976768
H	1.623808	2.370445	2.100820
H	3.364633	2.458337	1.805832
H	-0.279319	-2.758293	-0.036738
H	-0.147244	-2.343294	-1.744178
H	5.299578	-1.526610	0.928513
H	-2.503197	-1.899593	-2.030006
H	-0.303514	0.250961	0.954966
H	-4.411349	-0.417474	-1.699364
H	-2.182450	1.739870	1.280092
H	3.249016	-4.970669	0.052313

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	1.338184
F2	C24	1.338127
F3	C24	1.342652
O4	C11	1.424162
O4	C9	1.400710
O5	C12	1.424518
O5	C9	1.401458
O6	C16	1.423654
O6	C14	1.322140
N7	C14	1.317411
N7	C23	1.327855
N8	C15	1.336077
N8	C23	1.316563
C9	H25	1.104496
C9	C13	1.495883
C10	H26	1.091217
C10	C12	1.516433
C10	C11	1.516007
C10	H27	1.092978
C11	H28	1.097979
C11	H29	1.089397
C12	H30	1.089229
C12	H31	1.097731
C13	C15	1.374117
C13	C14	1.404825
C15	H34	1.084478
C16	C17	1.501268
C16	H32	1.092178
C16	H33	1.092118
C17	C19	1.391001
C17	C18	1.390924
C18	C21	1.385363
C18	H35	1.083083
C19	C22	1.385606
C19	H36	1.080917
C20	C22	1.388997
C20	C24	1.496016
C20	C21	1.390029
C21	H37	1.081897
C22	H38	1.081482
C23	H39	1.083201

Solvation input


CPCM Dielectric	-0.03433165Eh
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	-1253.60001722	Eh
Nuclear Repulsion	2092.50755059	Eh
Electronic Energy	-3346.10756780	Eh
One Electron Energy	-5876.76837005	Eh
Two Electron Energy	2530.66080224	Eh
Potential Energy	-2502.30436843	Eh
Kinetic Energy	1248.70435122	Eh
Virial Ratio	2.00392060
Dispersion correction	-0.017810166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.74866	-30.86256	0.88610
y	-0.76684	1.72675	0.95991
z	-0.71635	0.62256	-0.09379
μ [Debye]			3.32906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60001722	Eh
Final Single Point Energy	-1253.61782738
CPCM Dielectric	-0.03433165	Eh
Nuclear Repulsion	2092.50755059	Eh
Dispersion correction	-0.017810166	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License