Benzpyrimoxan_CONF16_water

Title:	Benzpyrimoxan_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352198
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_CONF16_water
F	-5.876038	-0.505124	-0.546079
F	-4.828563	0.735139	-1.957786
F	-5.625902	1.592744	-0.158990
O	4.249570	0.339297	1.016172
O	4.133143	1.012102	-1.198248
O	1.134406	-0.138194	1.372459
N	0.807931	-2.051037	0.150574
N	2.286357	-2.608599	-1.606678
C	3.405343	0.643398	-0.064062
C	5.840835	1.966508	0.216932
C	5.031625	1.466249	1.399246
C	4.906927	2.183361	-0.958914
C	2.615587	-0.592754	-0.372133
C	1.493249	-0.951568	0.385745
C	2.964724	-1.484193	-1.361034
C	-0.031498	-0.440621	2.132942
C	-1.306152	-0.206025	1.373779
C	-2.417381	-0.992765	1.649726
C	-1.417080	0.812390	0.431977
C	-3.719877	0.234510	0.052964
C	-3.622335	-0.774586	1.001161
C	-2.613733	1.029148	-0.228938
C	1.241497	-2.825483	-0.835039
C	-5.009104	0.506444	-0.650238
H	2.738246	1.475379	0.218418
H	6.339205	2.902818	0.473720
H	6.614376	1.240976	-0.045486
H	4.378174	2.263385	1.777322
H	5.671211	1.142193	2.219824
H	5.452153	2.395320	-1.877935
H	4.239306	3.032064	-0.760438
H	0.022372	0.233955	2.987771
H	0.007637	-1.461265	2.515577
H	3.825811	-1.300461	-1.990418
H	-2.342392	-1.793695	2.374744
H	-0.569993	1.444864	0.200048
H	-4.467474	-1.406536	1.237135
H	-2.673409	1.824399	-0.960890
H	0.672124	-3.728618	-1.018574

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	1.336298
F2	C24	1.339619
F3	C24	1.342316
O4	C9	1.404316
O4	C11	1.424211
O5	C9	1.397145
O5	C12	1.424033
O6	C14	1.328138
O6	C16	1.424475
N7	C23	1.326340
N7	C14	1.316738
N8	C23	1.316889
N8	C15	1.335968
C9	C13	1.498898
C9	H25	1.103180
C10	C11	1.517546
C10	H26	1.091324
C10	H27	1.092532
C10	C12	1.517176
C11	H29	1.089693
C11	H28	1.097891
C12	H30	1.089402
C12	H31	1.097910
C13	C14	1.400989
C13	C15	1.376403
C15	H34	1.082290
C16	C17	1.502034
C16	H33	1.090713
C16	H32	1.090269
C17	C19	1.391569
C17	C18	1.389222
C18	H35	1.082942
C18	C21	1.385696
C19	H36	1.082299
C19	C22	1.384114
C20	C24	1.493502
C20	C22	1.390853
C20	C21	1.388116
C21	H37	1.081344
C22	H38	1.082469
C23	H39	1.083293

Solvation input


CPCM Dielectric	-0.03299230Eh
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	-1253.60054464	Eh
Nuclear Repulsion	2063.49893377	Eh
Electronic Energy	-3317.09947840	Eh
One Electron Energy	-5818.54872243	Eh
Two Electron Energy	2501.44924403	Eh
Potential Energy	-2502.31334530	Eh
Kinetic Energy	1248.71280067	Eh
Virial Ratio	2.00391423
Dispersion correction	-0.017135622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.21559	-41.84102	1.37456
y	5.92397	-4.21139	1.71258
z	9.18625	-7.47734	1.70891
μ [Debye]			7.07275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60054464	Eh
Final Single Point Energy	-1253.61768026
CPCM Dielectric	-0.0329923	Eh
Nuclear Repulsion	2063.49893377	Eh
Dispersion correction	-0.017135622	Eh

Report data

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