Fenpropathrin_CONF508_water

Title:	Fenpropathrin_CONF508_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419586
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_CONF508_water
O	0.385079	1.275744	-0.537199
O	1.273052	3.123784	0.332238
O	-2.817577	-2.825907	-0.509089
N	-0.909076	1.666450	2.578563
C	3.725595	2.436924	-1.549195
C	4.036978	1.757555	-0.257265
C	2.654907	1.566914	-0.885025
C	3.574080	3.938438	-1.619583
C	4.287300	1.891892	-2.843805
C	4.909759	0.521834	-0.241968
C	4.216604	2.556620	1.012829
C	1.427649	2.104585	-0.297412
C	-0.879467	1.685052	-0.040421
C	-1.930147	0.733814	-0.551816
C	-0.871626	1.681952	1.428669
C	-1.841878	-0.623661	-0.258364
C	-2.982998	1.232790	-1.302693
C	-2.836193	-1.476198	-0.714174
C	-3.963884	0.363497	-1.761436
C	-3.899657	-0.985913	-1.465772
C	-2.215835	-3.370154	0.600070
C	-1.451665	-4.510690	0.403361
C	-2.417215	-2.857708	1.875508
C	-0.883862	-5.147731	1.497603
C	-1.831945	-3.497786	2.958423
C	-1.065957	-4.642059	2.777053
H	2.506987	0.603665	-1.360090
H	3.167042	4.401990	-0.726605
H	4.551784	4.388409	-1.803330
H	2.928478	4.212463	-2.455860
H	4.308515	0.804916	-2.884266
H	3.688142	2.236672	-3.688378
H	5.307106	2.251501	-2.995627
H	5.965145	0.801445	-0.262659
H	4.737888	-0.045032	0.674752
H	4.725420	-0.150914	-1.076892
H	3.936669	1.958186	1.881589
H	5.271969	2.814100	1.123209
H	3.653204	3.482880	1.056776
H	-1.118847	2.701755	-0.365312
H	-1.009278	-1.002924	0.322381
H	-3.038961	2.289988	-1.526577
H	-4.789831	0.742577	-2.347767
H	-4.667184	-1.664044	-1.815969
H	-1.310316	-4.900040	-0.596692
H	-3.024161	-1.974603	2.030367
H	-0.292250	-6.040553	1.344162
H	-1.985878	-3.100032	3.952752
H	-0.618719	-5.137880	3.627966

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	1.353302
O1	C13	1.418943
O2	C12	1.207943
O3	C21	1.374239
O3	C18	1.365328
N4	C15	1.150608
C5	C8	1.510780
C5	C9	1.512808
C5	C7	1.531147
C5	C6	1.492510
C6	C10	1.512940
C6	C7	1.529885
C6	C11	1.511261
C7	C12	1.463059
C7	H27	1.084166
C8	H30	1.091444
C8	H29	1.091853
C8	H28	1.085343
C9	H31	1.087936
C9	H32	1.091406
C9	H33	1.091958
C10	H34	1.091994
C10	H35	1.091445
C10	H36	1.087965
C11	H39	1.085038
C11	H38	1.091913
C11	H37	1.091435
C13	C14	1.506754
C13	C15	1.469114
C13	H40	1.093866
C14	C16	1.391634
C14	C17	1.386106
C16	H41	1.083664
C16	C18	1.386811
C17	H42	1.082092
C17	C19	1.388615
C18	C20	1.391486
C19	C20	1.382913
C19	H43	1.081515
C20	H44	1.082403
C21	C22	1.386893
C21	C23	1.389207
C22	C24	1.387655
C22	H45	1.082441
C23	H46	1.082700
C23	C25	1.387424
C24	C26	1.387752
C24	H47	1.081980
C25	H48	1.081940
C25	C26	1.388882
C26	H49	1.081625

Solvation input


CPCM Dielectric	-0.03490897Eh
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	-1132.68557002	Eh
Nuclear Repulsion	2210.20493059	Eh
Electronic Energy	-3342.89050061	Eh
One Electron Energy	-5929.70577703	Eh
Two Electron Energy	2586.81527642	Eh
Potential Energy	-2260.33999315	Eh
Kinetic Energy	1127.65442313	Eh
Virial Ratio	2.00446160
Dispersion correction	-0.023055862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.89932	-30.23479	0.66453
y	8.95172	-9.59127	-0.63955
z	-7.51812	5.40212	-2.11600
μ [Debye]			5.86714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68557002	Eh
Final Single Point Energy	-1132.70862588
CPCM Dielectric	-0.03490897	Eh
Nuclear Repulsion	2210.20493059	Eh
Dispersion correction	-0.023055862	Eh

Report data

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