Fenpropathrin_CONF231_water

Title:	Fenpropathrin_CONF231_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412822
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_CONF231_water
O	0.133770	2.506932	0.661023
O	1.300247	0.615304	0.489033
O	-2.943500	-2.390937	-0.908315
N	-0.655119	0.431461	3.221535
C	3.803137	2.428220	-0.013089
C	3.138145	2.450327	-1.350716
C	2.309769	2.728237	-0.090305
C	4.319999	1.136355	0.577830
C	4.669303	3.594733	0.413661
C	3.330769	3.631411	-2.275706
C	2.925350	1.177592	-2.135553
C	1.261743	1.815049	0.365570
C	-1.017955	1.752745	0.992297
C	-1.518296	0.903326	-0.159695
C	-0.792740	0.987437	2.224316
C	-1.976336	-0.390348	0.040738
C	-1.548494	1.468939	-1.430042
C	-2.442411	-1.126193	-1.042214
C	-2.022138	0.723099	-2.497858
C	-2.463162	-0.578301	-2.315805
C	-2.450903	-3.245774	0.048249
C	-3.373885	-4.033416	0.720299
C	-1.089730	-3.376206	0.295085
C	-2.928414	-4.965097	1.647584
C	-0.660457	-4.302036	1.235207
C	-1.572896	-5.099248	1.913904
H	2.048405	3.771962	0.043882
H	3.808905	0.240177	0.242466
H	5.373644	1.025535	0.314329
H	4.260169	1.164207	1.667060
H	4.254194	4.564526	0.146731
H	4.798963	3.586949	1.497402
H	5.661306	3.518895	-0.036162
H	4.256180	3.519627	-2.844486
H	2.509717	3.685330	-2.992699
H	3.371723	4.586874	-1.756964
H	3.788529	1.002657	-2.780591
H	2.785952	0.285454	-1.532885
H	2.051232	1.276446	-2.781943
H	-1.773844	2.504261	1.235956
H	-1.971041	-0.830841	1.029866
H	-1.205120	2.481458	-1.595928
H	-2.042571	1.158141	-3.487968
H	-2.825467	-1.162082	-3.152005
H	-4.430791	-3.922235	0.513961
H	-0.366875	-2.769090	-0.235315
H	-3.649146	-5.582154	2.167868
H	0.398974	-4.403473	1.430486
H	-1.229162	-5.821615	2.641923

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	1.355846
O1	C13	1.415984
O2	C12	1.206695
O3	C21	1.374195
O3	C18	1.366966
N4	C15	1.149998
C5	C6	1.493971
C5	C8	1.511703
C5	C9	1.514302
C5	C7	1.525162
C6	C10	1.512505
C6	C7	1.533648
C6	C11	1.510333
C7	H27	1.084287
C7	C12	1.462906
C8	H29	1.091733
C8	H30	1.091227
C8	H28	1.084814
C9	H33	1.091862
C9	H31	1.088148
C9	H32	1.091498
C10	H36	1.087971
C10	H34	1.091967
C10	H35	1.091381
C11	H37	1.091675
C11	H39	1.091638
C11	H38	1.085611
C13	C14	1.516225
C13	C15	1.467750
C13	H40	1.093396
C14	C16	1.386927
C14	C17	1.390903
C16	H41	1.082791
C16	C18	1.389777
C17	C19	1.385946
C17	H42	1.081951
C18	C20	1.386597
C19	H43	1.081664
C19	C20	1.386105
C20	H44	1.082264
C21	C22	1.387057
C21	C23	1.389508
C22	C24	1.387923
C22	H45	1.082583
C23	H46	1.082790
C23	C25	1.387540
C24	C26	1.387931
C24	H47	1.082086
C25	C26	1.388784
C25	H48	1.082043
C26	H49	1.081656

Solvation input


CPCM Dielectric	-0.03586379Eh
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	-1132.68287331	Eh
Nuclear Repulsion	2269.19645313	Eh
Electronic Energy	-3401.87932644	Eh
One Electron Energy	-6048.34077182	Eh
Two Electron Energy	2646.46144538	Eh
Potential Energy	-2260.33424049	Eh
Kinetic Energy	1127.65136718	Eh
Virial Ratio	2.00446193
Dispersion correction	-0.024949912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.27398	-27.76622	0.50777
y	12.79586	-10.89726	1.89860
z	-9.89246	8.08920	-1.80326
μ [Debye]			6.77963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68287331	Eh
Final Single Point Energy	-1132.70782322
CPCM Dielectric	-0.03586379	Eh
Nuclear Repulsion	2269.19645313	Eh
Dispersion correction	-0.024949912	Eh

Report data

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