Benzpyrimoxan_CONF6_octanol

Title:	Benzpyrimoxan_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352207
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_CONF6_octanol
F	-5.764632	0.386925	0.059083
F	-4.803258	-0.748182	-1.492126
F	-4.785834	1.399313	-1.565655
O	2.714791	1.201935	-1.023207
O	4.250847	0.420469	0.528812
O	1.438113	0.068129	1.344090
N	0.870003	-2.092341	0.864334
N	2.005496	-3.299796	-0.814789
C	3.516035	0.128832	-0.622976
C	4.329174	2.746241	-0.108265
C	3.483453	2.363257	-1.308805
C	5.118612	1.529548	0.337982
C	2.634679	-1.045851	-0.336145
C	1.625648	-1.037990	0.639438
C	2.764049	-2.224640	-1.033950
C	0.297057	0.155252	2.190259
C	-0.990479	0.220311	1.416286
C	-2.149154	-0.312794	1.967963
C	-1.057153	0.831622	0.168228
C	-3.409780	0.355932	0.038300
C	-3.354685	-0.244552	1.290038
C	-2.256826	0.892515	-0.521581
C	1.097741	-3.172617	0.130291
C	-4.688631	0.355013	-0.735204
H	4.211561	-0.128828	-1.442830
H	5.009177	3.558448	-0.372839
H	3.691382	3.100688	0.705456
H	4.125216	2.181341	-2.182009
H	2.777656	3.149809	-1.575911
H	5.624743	1.700235	1.288334
H	5.885744	1.280510	-0.408337
H	0.446763	1.079263	2.750355
H	0.276327	-0.667046	2.907833
H	3.515084	-2.309256	-1.812866
H	-2.112318	-0.796371	2.936477
H	-0.171736	1.257606	-0.286662
H	-4.238054	-0.674719	1.743285
H	-2.276354	1.361848	-1.496421
H	0.468288	-4.031516	0.332303

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	1.337792
F2	C24	1.342799
F3	C24	1.337782
O4	C11	1.421646
O4	C9	1.397758
O5	C9	1.397003
O5	C12	1.421087
O6	C14	1.324841
O6	C16	1.423236
N7	C23	1.325775
N7	C14	1.316523
N8	C23	1.316575
N8	C15	1.333940
C9	C13	1.496309
C9	H25	1.105579
C10	H26	1.091826
C10	C12	1.517462
C10	H27	1.092956
C10	C11	1.517635
C11	H28	1.098835
C11	H29	1.090027
C12	H30	1.090170
C12	H31	1.098865
C13	C14	1.403555
C13	C15	1.375940
C15	H34	1.085322
C16	C17	1.503667
C16	H33	1.091566
C16	H32	1.090833
C17	C19	1.391329
C17	C18	1.389632
C18	H35	1.083154
C18	C21	1.384754
C19	H36	1.082751
C19	C22	1.385193
C20	C24	1.494580
C20	C22	1.389493
C20	C21	1.389412
C21	H37	1.082043
C22	H38	1.082113
C23	H39	1.083848

Solvation input


CPCM Dielectric	-0.02922600Eh
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	-1253.60549200	Eh
Nuclear Repulsion	2108.95927917	Eh
Electronic Energy	-3362.56477117	Eh
One Electron Energy	-5909.97284153	Eh
Two Electron Energy	2547.40807036	Eh
Potential Energy	-2502.32995923	Eh
Kinetic Energy	1248.72446723	Eh
Virial Ratio	2.00390881
Dispersion correction	-0.017914780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.11298	-38.07160	2.04137
y	8.47744	-6.91515	1.56229
z	5.59954	-5.05989	0.53965
μ [Debye]			6.67636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.605492	Eh
Final Single Point Energy	-1253.62340678
CPCM Dielectric	-0.029226	Eh
Nuclear Repulsion	2108.95927917	Eh
Dispersion correction	-0.017914780	Eh

Report data

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