Benzpyrimoxan_CONF45_water

Title:	Benzpyrimoxan_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352182
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_CONF45_water
F	-6.114656	0.963652	-0.036765
F	-5.157260	1.879133	-1.730161
F	-4.835497	2.663648	0.244292
O	2.962253	0.738967	1.401917
O	4.314518	0.891991	-0.472733
O	0.815677	-1.207399	0.150730
N	1.973522	-3.177339	0.029582
N	4.330669	-3.173328	-0.133875
C	3.119270	0.393638	0.049986
C	4.163637	2.793616	1.007872
C	2.912287	2.151484	1.576065
C	4.356910	2.314053	-0.418036
C	3.142852	-1.103726	-0.024336
C	1.965098	-1.860090	0.052986
C	4.304431	-1.836957	-0.112311
C	-0.399787	-1.955697	0.141255
C	-1.549926	-1.001673	0.025382
C	-2.711915	-1.253086	0.743583
C	-1.515907	0.086316	-0.843575
C	-3.792806	0.624737	-0.286191
C	-3.832289	-0.450448	0.589654
C	-2.626756	0.897067	-0.995967
C	3.157905	-3.767034	-0.063244
C	-4.975285	1.524744	-0.451098
H	2.275663	0.804031	-0.530490
H	4.067580	3.880496	1.024951
H	5.032655	2.530059	1.615324
H	2.019396	2.556462	1.081673
H	2.812818	2.334976	2.645597
H	5.322977	2.616231	-0.820821
H	3.576922	2.731967	-1.067656
H	-0.486081	-2.549700	1.052329
H	-0.407620	-2.643899	-0.706288
H	5.265441	-1.342705	-0.169335
H	-2.750216	-2.089415	1.430492
H	-0.625034	0.305604	-1.417711
H	-4.722536	-0.677025	1.160429
H	-2.574638	1.735085	-1.678936
H	3.150952	-4.850180	-0.077624

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	1.335913
F2	C24	1.339667
F3	C24	1.341719
O4	C9	1.404145
O4	C11	1.424089
O5	C12	1.423745
O5	C9	1.396499
O6	C16	1.427373
O6	C14	1.325416
N7	C23	1.326318
N7	C14	1.317484
N8	C15	1.336802
N8	C23	1.316378
C9	C13	1.499393
C9	H25	1.103199
C10	H26	1.091250
C10	C12	1.516756
C10	C11	1.516922
C10	H27	1.092544
C11	H28	1.098037
C11	H29	1.089707
C12	H30	1.089419
C12	H31	1.097743
C13	C15	1.376457
C13	C14	1.401845
C15	H34	1.082163
C16	C17	1.498802
C16	H33	1.091793
C16	H32	1.091028
C17	C18	1.388971
C17	C19	1.392826
C18	C21	1.386780
C18	H35	1.082939
C19	H36	1.082300
C19	C22	1.383664
C20	C21	1.387331
C20	C24	1.495147
C20	C22	1.391984
C21	H37	1.081509
C22	H38	1.082329
C23	H39	1.083264

Solvation input


CPCM Dielectric	-0.03210274Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1253.60065090	Eh
Nuclear Repulsion	2037.74976240	Eh
Electronic Energy	-3291.35041331	Eh
One Electron Energy	-5766.59848016	Eh
Two Electron Energy	2475.24806685	Eh
Potential Energy	-2502.30596456	Eh
Kinetic Energy	1248.70531366	Eh
Virial Ratio	2.00392033
Dispersion correction	-0.016308302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.59334	-35.62776	-0.03443
y	-0.06803	1.09918	1.03116
z	4.66992	-4.72576	-0.05584
μ [Debye]			2.62629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.6006509	Eh
Final Single Point Energy	-1253.61695921
CPCM Dielectric	-0.03210274	Eh
Nuclear Repulsion	2037.7497624	Eh
Dispersion correction	-0.016308302	Eh

Report data

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