Benzpyrimoxan_CONF27_octanol

Title:	Benzpyrimoxan_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352224
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_CONF27_octanol
F	-5.663488	1.466030	-0.739927
F	-4.396653	2.859678	0.300150
F	-5.186323	1.151402	1.333885
O	3.262501	0.805962	-0.813544
O	2.385590	0.663889	1.328416
O	1.110394	-1.148823	-0.630215
N	2.078000	-3.205414	-0.400403
N	4.216032	-3.433339	0.571073
C	3.378798	0.221676	0.449103
C	2.324507	2.790814	0.185495
C	3.368540	2.221843	-0.756913
C	2.428451	2.072388	1.518015
C	3.258804	-1.261945	0.294439
C	2.132934	-1.897763	-0.255818
C	4.268535	-2.105474	0.694479
C	-0.105030	-1.765961	-1.034628
C	-1.240668	-0.819313	-0.776174
C	-1.188376	0.150171	0.221630
C	-2.415804	-0.972424	-1.502683
C	-3.475521	0.754735	-0.217936
C	-2.296873	0.932084	0.497888
C	-3.531680	-0.199119	-1.224983
C	3.120097	-3.909935	0.020805
C	-4.678767	1.557346	0.158652
H	4.370296	0.464787	0.873901
H	2.487792	3.861292	0.323956
H	1.325051	2.660298	-0.237370
H	4.376090	2.508845	-0.425193
H	3.238969	2.588216	-1.775336
H	1.601612	2.325777	2.181699
H	3.361803	2.350804	2.027279
H	-0.271744	-2.689306	-0.474923
H	-0.051801	-2.034048	-2.092863
H	5.167707	-1.693542	1.141193
H	-0.287667	0.301471	0.800233
H	-2.470313	-1.712416	-2.292299
H	-2.228990	1.674629	1.283255
H	-4.432327	-0.352912	-1.803578
H	3.054376	-4.984637	-0.103920

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	1.336210
F2	C24	1.340029
F3	C24	1.342973
O4	C11	1.420975
O4	C9	1.396135
O5	C12	1.421849
O5	C9	1.398287
O6	C16	1.421853
O6	C14	1.321617
N7	C14	1.316766
N7	C23	1.326549
N8	C15	1.334620
N8	C23	1.315679
C9	H25	1.105724
C9	C13	1.496479
C10	H26	1.091676
C10	C12	1.517416
C10	C11	1.517190
C10	H27	1.093051
C11	H28	1.098893
C11	H29	1.090047
C12	H30	1.090112
C12	H31	1.099096
C13	C15	1.375184
C13	C14	1.405215
C15	H34	1.085243
C16	C17	1.500871
C16	H32	1.092533
C16	H33	1.092962
C17	C18	1.392209
C17	C19	1.390037
C18	H35	1.081180
C18	C21	1.384367
C19	C22	1.385748
C19	H36	1.083537
C20	C24	1.494592
C20	C21	1.390348
C20	C22	1.388213
C21	H37	1.082951
C22	H38	1.081476
C23	H39	1.083910

Solvation input


CPCM Dielectric	-0.02818204Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1253.60508613	Eh
Nuclear Repulsion	2089.91878876	Eh
Electronic Energy	-3343.52387489	Eh
One Electron Energy	-5871.37581405	Eh
Two Electron Energy	2527.85193916	Eh
Potential Energy	-2502.32047112	Eh
Kinetic Energy	1248.71538500	Eh
Virial Ratio	2.00391579
Dispersion correction	-0.017709400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.63690	-31.68179	0.95511
y	0.01312	0.94449	0.95761
z	-1.24062	1.04594	-0.19468
μ [Debye]			3.47321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60508613	Eh
Final Single Point Energy	-1253.62279553
CPCM Dielectric	-0.02818204	Eh
Nuclear Repulsion	2089.91878876	Eh
Dispersion correction	-0.017709400	Eh

Report data

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