Fenpropathrin_CONF356_water

Title:	Fenpropathrin_CONF356_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459573
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF356_water
O	0.420464	2.315253	0.589607
O	0.870361	2.398166	-1.597146
O	-0.879141	-2.416643	0.106235
N	-2.069224	3.420677	2.453470
C	3.682515	1.264375	-0.817901
C	3.863468	2.723832	-0.554955
C	2.632312	2.009079	0.005596
C	3.371862	0.754073	-2.206437
C	4.497402	0.248995	-0.046671
C	4.867037	3.189345	0.477223
C	3.717067	3.740819	-1.661960
C	1.269147	2.259498	-0.467415
C	-0.956604	2.440105	0.301252
C	-1.612425	1.116852	-0.044079
C	-1.562993	2.989118	1.515220
C	-0.971366	-0.083292	0.217975
C	-2.887134	1.128008	-0.597603
C	-1.604339	-1.277081	-0.103451
C	-3.512477	-0.072810	-0.892934
C	-2.877560	-1.283592	-0.656200
C	-1.509248	-3.581953	0.472342
C	-1.114142	-4.746480	-0.168297
C	-2.453201	-3.612266	1.490901
C	-1.667137	-5.958417	0.221674
C	-3.005367	-4.829447	1.862415
C	-2.616975	-6.004990	1.232444
H	2.679626	1.818242	1.071766
H	2.868369	1.462709	-2.855622
H	4.306218	0.474155	-2.696809
H	2.753484	-0.143505	-2.152991
H	4.637444	0.508921	1.000488
H	4.004887	-0.724587	-0.075396
H	5.484669	0.130136	-0.497546
H	4.610834	4.191344	0.825790
H	4.919965	2.545986	1.352991
H	5.865886	3.240347	0.039159
H	4.691781	3.918187	-2.120290
H	3.033531	3.457459	-2.456127
H	3.372239	4.692532	-1.254009
H	-1.137696	3.162556	-0.501808
H	0.015402	-0.118720	0.661608
H	-3.387235	2.067340	-0.798647
H	-4.503577	-0.070284	-1.326102
H	-3.371458	-2.212182	-0.911235
H	-0.375398	-4.705020	-0.958613
H	-2.750993	-2.702409	1.996894
H	-1.356410	-6.868021	-0.275077
H	-3.739268	-4.856467	2.657108
H	-3.048657	-6.950717	1.531001

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	1.356712
O1	C13	1.412463
O2	C12	1.206048
O3	C21	1.374415
O3	C18	1.366924
N4	C15	1.150142
C5	C8	1.511604
C5	C9	1.513219
C5	C7	1.528286
C5	C6	1.493954
C6	C10	1.513025
C6	C11	1.510350
C6	C7	1.529979
C7	C12	1.464468
C7	H27	1.084148
C8	H28	1.084948
C8	H30	1.091281
C8	H29	1.091714
C9	H32	1.091448
C9	H31	1.087987
C9	H33	1.091839
C10	H36	1.091879
C10	H35	1.087971
C10	H34	1.091394
C11	H39	1.091370
C11	H37	1.091601
C11	H38	1.085456
C13	C15	1.463845
C13	C14	1.516692
C13	H40	1.095279
C14	C16	1.385631
C14	C17	1.389747
C16	C18	1.388921
C16	H41	1.082486
C17	H42	1.082989
C17	C19	1.385727
C18	C20	1.388044
C19	C20	1.387500
C19	H43	1.081628
C20	H44	1.082246
C21	C22	1.386597
C21	C23	1.389039
C22	H45	1.082618
C22	C24	1.388046
C23	C25	1.387242
C23	H46	1.082843
C24	C26	1.387810
C24	H47	1.081985
C25	C26	1.389105
C25	H48	1.082071
C26	H49	1.081612

Solvation input


CPCM Dielectric	-0.03336213Eh
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	-1132.68363027	Eh
Nuclear Repulsion	2211.18397144	Eh
Electronic Energy	-3343.86760171	Eh
One Electron Energy	-5931.40687562	Eh
Two Electron Energy	2587.53927391	Eh
Potential Energy	-2260.33083862	Eh
Kinetic Energy	1127.64720834	Eh
Virial Ratio	2.00446631
Dispersion correction	-0.023549834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.61581	-26.74873	0.86708
y	2.48264	-3.67764	-1.19500
z	-7.70311	6.96673	-0.73638
μ [Debye]			4.19367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68363027	Eh
Final Single Point Energy	-1132.70718011
CPCM Dielectric	-0.03336213	Eh
Nuclear Repulsion	2211.18397144	Eh
Dispersion correction	-0.023549834	Eh

Report data

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