Benzpyrimoxan_CONF26_octanol

Title:	Benzpyrimoxan_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352225
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_CONF26_octanol
F	-4.321040	2.956345	-0.260256
F	-5.622924	1.546890	0.715350
F	-5.195571	1.350433	-1.383896
O	2.496650	0.798226	-1.040269
O	3.202211	0.696796	1.169094
O	1.058098	-1.222243	0.495513
N	2.074549	-3.238654	0.157223
N	4.328847	-3.357699	-0.532445
C	3.422525	0.262083	-0.140182
C	2.305296	2.773915	0.336849
C	2.528695	2.219765	-1.058288
C	3.287301	2.110564	1.283677
C	3.307096	-1.229963	-0.161812
C	2.129639	-1.923070	0.168765
C	4.376149	-2.024017	-0.506250
C	-0.179870	-1.889081	0.705553
C	-1.292413	-0.897266	0.530996
C	-2.494665	-1.112061	1.194301
C	-1.187015	0.186640	-0.336165
C	-3.473338	0.789819	0.107203
C	-3.583799	-0.281978	0.982386
C	-2.268611	1.024931	-0.545901
C	3.174694	-3.891669	-0.194333
C	-4.650711	1.659475	-0.195984
H	4.441366	0.553691	-0.454389
H	2.453841	3.855173	0.338614
H	1.279976	2.579955	0.661101
H	3.494225	2.566267	-1.453124
H	1.753060	2.542715	-1.753000
H	3.077983	2.355225	2.324890
H	4.310374	2.443831	1.062402
H	-0.203922	-2.331358	1.705013
H	-0.302831	-2.703636	-0.012891
H	5.321555	-1.565307	-0.778045
H	-2.590334	-1.942975	1.882882
H	-0.263813	0.385378	-0.862787
H	-4.506530	-0.483677	1.509094
H	-2.159064	1.858074	-1.228831
H	3.107979	-4.973382	-0.201960

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	1.339659
F2	C24	1.337312
F3	C24	1.342950
O4	C11	1.422014
O4	C9	1.398160
O5	C12	1.420954
O5	C9	1.397039
O6	C16	1.421743
O6	C14	1.321409
N7	C23	1.326778
N7	C14	1.316788
N8	C23	1.315870
N8	C15	1.334778
C9	H25	1.105350
C9	C13	1.496661
C10	H26	1.091415
C10	C11	1.517694
C10	C12	1.516856
C10	H27	1.092722
C11	H29	1.090198
C11	H28	1.099185
C12	H31	1.098503
C12	H30	1.089861
C13	C14	1.405732
C13	C15	1.375512
C15	H34	1.085394
C16	C17	1.500640
C16	H33	1.093060
C16	H32	1.093210
C17	C19	1.392095
C17	C18	1.389791
C18	C21	1.385698
C18	H35	1.083381
C19	H36	1.081263
C19	C22	1.384403
C20	C24	1.494801
C20	C22	1.390392
C20	C21	1.388127
C21	H37	1.081451
C22	H38	1.082830
C23	H39	1.083795

Solvation input


CPCM Dielectric	-0.02821567Eh
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	-1253.60545261	Eh
Nuclear Repulsion	2088.83875996	Eh
Electronic Energy	-3342.44421258	Eh
One Electron Energy	-5869.20673203	Eh
Two Electron Energy	2526.76251945	Eh
Potential Energy	-2502.31608010	Eh
Kinetic Energy	1248.71062749	Eh
Virial Ratio	2.00391990
Dispersion correction	-0.017670898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.37474	-31.47557	0.89917
y	-0.68942	1.60310	0.91368
z	2.90639	-2.61702	0.28937
μ [Debye]			3.34037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60545261	Eh
Final Single Point Energy	-1253.62312351
CPCM Dielectric	-0.02821567	Eh
Nuclear Repulsion	2088.83875996	Eh
Dispersion correction	-0.017670898	Eh

Report data

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