Fenpropathrin_CONF588_water

Title:	Fenpropathrin_CONF588_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412750
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF588_water
O	0.118170	2.461382	0.270614
O	1.045176	0.459892	0.592255
O	-2.684398	-2.380969	-0.956277
N	-0.927390	0.964805	3.182228
C	3.725645	2.020616	-0.052862
C	3.290467	1.431754	-1.354339
C	2.277616	2.209002	-0.514160
C	4.048138	1.141374	1.132502
C	4.565039	3.279072	-0.035503
C	3.688753	2.097537	-2.654225
C	3.177335	-0.064764	-1.534426
C	1.139880	1.583036	0.160249
C	-1.120658	1.993485	0.785379
C	-1.862414	1.115231	-0.196031
C	-0.973949	1.382943	2.111271
C	-1.906599	-0.267728	-0.063245
C	-2.491995	1.741781	-1.263398
C	-2.590897	-1.020531	-1.008243
C	-3.165512	0.975304	-2.203507
C	-3.219770	-0.402410	-2.083544
C	-2.067116	-3.049579	0.082006
C	-2.718260	-3.181881	1.298813
C	-0.813957	-3.602305	-0.127428
C	-2.097371	-3.883079	2.323013
C	-0.206536	-4.308517	0.902361
C	-0.843234	-4.447223	2.128117
H	2.056068	3.203805	-0.883865
H	5.107327	0.877919	1.108251
H	3.871087	1.684184	2.062807
H	3.485049	0.214894	1.183357
H	5.618685	3.034692	-0.185195
H	4.278365	4.001848	-0.796487
H	4.477107	3.775848	0.932354
H	3.643003	3.183903	-2.617748
H	4.705974	1.814345	-2.932216
H	3.026189	1.772677	-3.458432
H	4.111193	-0.440595	-1.957120
H	2.987364	-0.625638	-0.625287
H	2.383105	-0.304724	-2.243330
H	-1.701631	2.905023	0.942971
H	-1.418834	-0.749928	0.772877
H	-2.464794	2.819917	-1.357384
H	-3.660356	1.456211	-3.036491
H	-3.748893	-0.999625	-2.815197
H	-3.696375	-2.741065	1.444893
H	-0.321305	-3.487069	-1.084571
H	-2.598425	-3.988750	3.276099
H	0.769657	-4.747572	0.744116
H	-0.364542	-4.994316	2.929257

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.351874
O1	C13	1.420776
O2	C12	1.207083
O3	C21	1.380619
O3	C18	1.364637
N4	C15	1.150633
C5	C7	1.531363
C5	C9	1.512810
C5	C6	1.493312
C5	C8	1.510681
C6	C11	1.511554
C6	C7	1.528359
C6	C10	1.513804
C7	H27	1.084158
C7	C12	1.463251
C8	H29	1.091539
C8	H28	1.091732
C8	H30	1.085367
C9	H33	1.091451
C9	H31	1.091925
C9	H32	1.087972
C10	H36	1.091455
C10	H35	1.091886
C10	H34	1.087941
C11	H37	1.091792
C11	H39	1.091296
C11	H38	1.084990
C13	C14	1.511522
C13	C15	1.467063
C13	H40	1.092367
C14	C16	1.390022
C14	C17	1.388600
C16	H41	1.081449
C16	C18	1.388523
C17	C19	1.387414
C17	H42	1.082567
C18	C20	1.390621
C19	H43	1.081667
C19	C20	1.383991
C20	H44	1.082568
C21	C22	1.386402
C21	C23	1.385560
C22	C24	1.387864
C22	H45	1.082759
C23	C25	1.388582
C23	H46	1.082639
C24	C26	1.388921
C24	H47	1.081940
C25	H48	1.082018
C25	C26	1.388201
C26	H49	1.081796

Solvation input


CPCM Dielectric	-0.03592408Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.68288171	Eh
Nuclear Repulsion	2289.60499397	Eh
Electronic Energy	-3422.28787568	Eh
One Electron Energy	-6089.57130252	Eh
Two Electron Energy	2667.28342684	Eh
Potential Energy	-2260.34610801	Eh
Kinetic Energy	1127.66322630	Eh
Virial Ratio	2.00445138
Dispersion correction	-0.024790052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.15651	-28.52192	0.63459
y	7.77681	-6.35083	1.42598
z	-8.56765	6.68488	-1.88277
μ [Debye]			6.21621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68288171	Eh
Final Single Point Energy	-1132.70767176
CPCM Dielectric	-0.03592408	Eh
Nuclear Repulsion	2289.60499397	Eh
Dispersion correction	-0.024790052	Eh

Report data

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