Fenpropathrin_CONF539_water

Title:	Fenpropathrin_CONF539_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412764
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_CONF539_water
O	0.021102	2.466767	-1.329427
O	0.549220	2.662663	0.827883
O	-0.585831	-2.264025	-0.182026
N	-2.109384	4.638134	0.190077
C	3.548778	2.430816	-0.047191
C	3.081961	1.022004	-0.232812
C	2.257033	2.184186	-0.809466
C	3.551424	3.073592	1.320880
C	4.694549	2.954183	-0.887161
C	3.743347	0.121544	-1.251649
C	2.557836	0.220264	0.936239
C	0.913220	2.469535	-0.305796
C	-1.349433	2.427951	-0.984040
C	-1.720263	1.166544	-0.227029
C	-1.751306	3.654649	-0.287158
C	-1.052882	-0.008689	-0.546903
C	-2.724493	1.154823	0.730869
C	-1.357537	-1.180802	0.128532
C	-3.034166	-0.031898	1.380530
C	-2.350041	-1.203847	1.100413
C	-1.082325	-3.538954	-0.058418
C	-0.260728	-4.483227	0.538348
C	-2.323058	-3.894520	-0.571855
C	-0.685979	-5.802015	0.616868
C	-2.740268	-5.213862	-0.474548
C	-1.926921	-6.171709	0.117256
H	2.332509	2.280953	-1.886984
H	2.809363	2.687780	2.011389
H	4.529822	2.924691	1.780932
H	3.395674	4.150025	1.235412
H	4.677947	4.045359	-0.903597
H	5.651657	2.646760	-0.461509
H	4.664829	2.615458	-1.920835
H	3.064710	-0.684509	-1.536337
H	4.034123	0.637264	-2.164150
H	4.638344	-0.338815	-0.827688
H	3.390439	-0.289454	1.424964
H	2.044459	0.800904	1.696799
H	1.866588	-0.550127	0.588626
H	-1.875667	2.440545	-1.942351
H	-0.281124	-0.032079	-1.306509
H	-3.263476	2.057663	0.987117
H	-3.809875	-0.040049	2.134348
H	-2.587600	-2.110877	1.640204
H	0.705110	-4.189323	0.929329
H	-2.957759	-3.157843	-1.048145
H	-0.042851	-6.540315	1.077179
H	-3.706245	-5.493568	-0.873690
H	-2.256995	-7.199491	0.184262

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	1.357830
O1	C13	1.413918
O2	C12	1.206243
O3	C18	1.365778
O3	C21	1.373765
N4	C15	1.150311
C5	C8	1.511551
C5	C9	1.514019
C5	C6	1.495702
C5	C7	1.520031
C6	C11	1.511348
C6	C10	1.512048
C6	C7	1.537434
C7	H27	1.084484
C7	C12	1.463195
C8	H30	1.090995
C8	H29	1.091367
C8	H28	1.084577
C9	H31	1.091426
C9	H32	1.091670
C9	H33	1.088164
C10	H35	1.087739
C10	H36	1.092105
C10	H34	1.091475
C11	H38	1.085887
C11	H37	1.091738
C11	H39	1.091861
C13	C14	1.517145
C13	C15	1.466947
C13	H40	1.093362
C14	C17	1.387870
C14	C16	1.388845
C16	C18	1.386678
C16	H41	1.083125
C17	C19	1.387899
C17	H42	1.082260
C18	C20	1.389298
C19	H43	1.081680
C19	C20	1.385625
C20	H44	1.081902
C21	C23	1.389051
C21	C22	1.386652
C22	C24	1.387878
C22	H45	1.082630
C23	C25	1.387154
C23	H46	1.082770
C24	H47	1.081937
C24	C26	1.387884
C25	C26	1.388969
C25	H48	1.081971
C26	H49	1.081561

Solvation input


CPCM Dielectric	-0.03633606Eh
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	-1132.68237604	Eh
Nuclear Repulsion	2270.47916354	Eh
Electronic Energy	-3403.16153959	Eh
One Electron Energy	-6050.31898274	Eh
Two Electron Energy	2647.15744315	Eh
Potential Energy	-2260.33787398	Eh
Kinetic Energy	1127.65549794	Eh
Virial Ratio	2.00445781
Dispersion correction	-0.025651703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.50787	-24.81269	0.69518
y	-3.28479	0.74619	-2.53859
z	1.08191	-2.39624	-1.31433
μ [Debye]			7.47790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68237604	Eh
Final Single Point Energy	-1132.70802775
CPCM Dielectric	-0.03633606	Eh
Nuclear Repulsion	2270.47916354	Eh
Dispersion correction	-0.025651703	Eh

Report data

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