Benzpyrimoxan_CONF3_octanol

Title:	Benzpyrimoxan_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352221
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_CONF3_octanol
F	-4.451005	1.832077	-1.304527
F	-5.652055	1.022605	0.286151
F	-5.123265	-0.208858	-1.389598
O	4.596458	0.412519	-0.637972
O	2.652012	1.445829	0.053062
O	1.281460	-0.749514	1.560223
N	0.809648	-2.352088	-0.003438
N	2.121513	-2.540416	-1.953731
C	3.453035	0.300959	0.147450
C	4.624569	2.796707	-0.248008
C	5.414920	1.500335	-0.229210
C	3.334729	2.599487	0.527135
C	2.641709	-0.866005	-0.335129
C	1.551699	-1.345191	0.404685
C	2.869224	-1.519579	-1.526320
C	0.072482	-1.083039	2.233700
C	-1.143033	-0.596470	1.494047
C	-2.336497	-1.305972	1.581678
C	-1.107299	0.569723	0.739220
C	-3.421454	0.293428	0.155166
C	-3.471507	-0.865066	0.924380
C	-2.236727	1.010308	0.066680
C	1.133987	-2.904914	-1.164273
C	-4.654353	0.738721	-0.563998
H	3.750373	0.150898	1.201260
H	5.213996	3.598397	0.201423
H	4.402546	3.087494	-1.277847
H	5.810119	1.309846	0.777715
H	6.259884	1.532817	-0.916957
H	2.654282	3.442056	0.403263
H	3.546130	2.495362	1.600321
H	0.153322	-0.582989	3.199781
H	0.010130	-2.156637	2.420664
H	3.681829	-1.218276	-2.175482
H	-2.379792	-2.220636	2.160388
H	-0.193716	1.143615	0.651790
H	-4.386009	-1.439159	1.007315
H	-2.171728	1.915445	-0.521275
H	0.513340	-3.730108	-1.494536

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	1.336099
F2	C24	1.341176
F3	C24	1.341417
O4	C9	1.391671
O4	C11	1.421376
O5	C12	1.421891
O5	C9	1.400455
O6	C14	1.327828
O6	C16	1.423530
N7	C23	1.326028
N7	C14	1.315692
N8	C23	1.315793
N8	C15	1.335612
C9	C13	1.500979
C9	H25	1.105189
C10	C11	1.518416
C10	H27	1.092895
C10	H26	1.091842
C10	C12	1.517705
C11	H28	1.098347
C11	H29	1.089961
C12	H31	1.098754
C12	H30	1.090080
C13	C14	1.401808
C13	C15	1.377628
C15	H34	1.082830
C16	H32	1.090824
C16	C17	1.503766
C16	H33	1.091538
C17	C18	1.391197
C17	C19	1.389621
C18	H35	1.083231
C18	C21	1.383722
C19	C22	1.386374
C19	H36	1.082419
C20	C22	1.387561
C20	C24	1.495166
C20	C21	1.391511
C21	H37	1.082947
C22	H38	1.081290
C23	H39	1.084076

Solvation input


CPCM Dielectric	-0.02645589Eh
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	-1253.60632254	Eh
Nuclear Repulsion	2096.71731177	Eh
Electronic Energy	-3350.32363431	Eh
One Electron Energy	-5885.17214146	Eh
Two Electron Energy	2534.84850715	Eh
Potential Energy	-2502.31711454	Eh
Kinetic Energy	1248.71079200	Eh
Virial Ratio	2.00392047
Dispersion correction	-0.017824853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.58333	-37.79187	1.79145
y	4.45521	-3.50707	0.94814
z	9.01601	-6.88598	2.13003
μ [Debye]			7.47362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60632254	Eh
Final Single Point Energy	-1253.62414739
CPCM Dielectric	-0.02645589	Eh
Nuclear Repulsion	2096.71731177	Eh
Dispersion correction	-0.017824853	Eh

Report data

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