Benzpyrimoxan_CONF8_octanol

Title:	Benzpyrimoxan_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352205
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_CONF8_octanol
F	-4.814736	1.993377	0.762268
F	-4.815458	0.092775	1.760144
F	-5.798688	0.307536	-0.139533
O	4.216835	0.198046	-0.754324
O	2.702098	1.506510	0.415270
O	1.399506	-0.520012	-1.257040
N	0.909042	-2.306497	0.082314
N	2.131764	-2.709190	2.059985
C	3.523521	0.375418	0.444935
C	4.254995	2.588705	-1.085187
C	5.061879	1.303364	-1.046550
C	3.446984	2.697491	0.194986
C	2.672340	-0.831209	0.685828
C	1.637752	-1.239489	-0.170356
C	2.860774	-1.624026	1.794548
C	0.242893	-0.810707	-2.032935
C	-1.031809	-0.425377	-1.335957
C	-2.203096	-1.116319	-1.620871
C	-1.078784	0.637790	-0.439284
C	-3.441964	0.305110	-0.135668
C	-3.404515	-0.754478	-1.032630
C	-2.273093	0.995896	0.163175
C	1.192728	-2.992040	1.181547
C	-4.716306	0.674237	0.554440
H	4.249700	0.477459	1.273085
H	4.922428	3.448260	-1.181354
H	3.588831	2.588150	-1.952281
H	5.857350	1.376738	-0.290916
H	5.535223	1.092159	-2.005880
H	2.727118	3.514730	0.151507
H	4.113049	2.884441	1.048798
H	0.220589	-1.860640	-2.330038
H	0.368900	-0.214575	-2.937762
H	3.638108	-1.372580	2.509001
H	-2.181809	-1.952719	-2.308953
H	-0.184501	1.196846	-0.194788
H	-4.296768	-1.315230	-1.277193
H	-2.276475	1.821372	0.863207
H	0.583157	-3.868643	1.371340

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	1.339034
F2	C24	1.342256
F3	C24	1.337019
O4	C9	1.396556
O4	C11	1.421697
O5	C12	1.421906
O5	C9	1.398208
O6	C14	1.324874
O6	C16	1.422769
N7	C23	1.326183
N7	C14	1.316574
N8	C23	1.316604
N8	C15	1.333976
C9	C13	1.496157
C9	H25	1.106156
C10	H26	1.092497
C10	H27	1.093447
C10	C11	1.518109
C10	C12	1.517748
C11	H29	1.090402
C11	H28	1.099609
C12	H31	1.098903
C12	H30	1.089944
C13	C15	1.375982
C13	C14	1.403608
C15	H34	1.085319
C16	H33	1.090854
C16	C17	1.503038
C16	H32	1.091388
C17	C18	1.389421
C17	C19	1.391601
C18	H35	1.083270
C18	C21	1.385772
C19	C22	1.384764
C19	H36	1.082619
C20	C22	1.390234
C20	C24	1.495477
C20	C21	1.388766
C21	H37	1.081836
C22	H38	1.082343
C23	H39	1.084450

Solvation input


CPCM Dielectric	-0.02930441Eh
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	-1253.60570288	Eh
Nuclear Repulsion	2104.97480045	Eh
Electronic Energy	-3358.58050333	Eh
One Electron Energy	-5901.97781075	Eh
Two Electron Energy	2543.39730741	Eh
Potential Energy	-2502.31613172	Eh
Kinetic Energy	1248.71042884	Eh
Virial Ratio	2.00392026
Dispersion correction	-0.017820012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.95107	-37.95192	1.99915
y	5.12263	-3.95606	1.16657
z	-8.89343	7.74281	-1.15062
μ [Debye]			6.57014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60570288	Eh
Final Single Point Energy	-1253.62352289
CPCM Dielectric	-0.02930441	Eh
Nuclear Repulsion	2104.97480045	Eh
Dispersion correction	-0.017820012	Eh

Report data

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