Fenpropathrin_CONF281_water

Title:	Fenpropathrin_CONF281_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412806
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_CONF281_water
O	0.506642	2.283054	0.620701
O	0.856584	2.483567	-1.574678
O	-1.019360	-2.552098	0.721162
N	-2.035547	2.819962	2.655010
C	3.791855	1.602999	-0.944884
C	3.842277	3.068885	-0.662014
C	2.714299	2.228286	-0.059003
C	3.465930	1.087790	-2.327871
C	4.740217	0.661721	-0.234544
C	4.844371	3.613954	0.332159
C	3.552798	4.081107	-1.745236
C	1.312402	2.349329	-0.465234
C	-0.891101	2.279458	0.368485
C	-1.372627	0.943782	-0.148482
C	-1.516018	2.582032	1.656727
C	-1.025626	-0.216949	0.532188
C	-2.150821	0.882720	-1.294022
C	-1.451413	-1.443142	0.047578
C	-2.577567	-0.352488	-1.761824
C	-2.226132	-1.520606	-1.104880
C	-1.832784	-3.651496	0.848704
C	-3.186295	-3.539903	1.140855
C	-1.228797	-4.895626	0.741160
C	-3.935283	-4.694141	1.319391
C	-1.988321	-6.040718	0.934425
C	-3.343652	-5.946458	1.218933
H	2.830713	2.025360	0.999633
H	4.397300	0.923331	-2.872597
H	2.955458	0.125712	-2.264850
H	2.852120	1.746900	-2.932297
H	4.352073	-0.357673	-0.272143
H	5.715311	0.659408	-0.725842
H	4.894961	0.909616	0.813515
H	4.512320	4.583545	0.707321
H	4.994513	2.967995	1.194456
H	5.813812	3.762406	-0.147742
H	3.168235	5.002587	-1.304666
H	4.480969	4.331412	-2.262617
H	2.840378	3.756623	-2.497226
H	-1.176215	3.077263	-0.324758
H	-0.424145	-0.178177	1.433027
H	-2.417975	1.789889	-1.820266
H	-3.178568	-0.409489	-2.659234
H	-2.549274	-2.477332	-1.494146
H	-3.656253	-2.569245	1.236234
H	-0.172330	-4.965761	0.515619
H	-4.989659	-4.608919	1.547016
H	-1.515079	-7.010379	0.853687
H	-3.933927	-6.841038	1.364594

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	1.353845
O1	C13	1.420321
O2	C12	1.206920
O3	C21	1.373536
O3	C18	1.367541
N4	C15	1.150256
C5	C8	1.511397
C5	C9	1.513267
C5	C7	1.528691
C5	C6	1.493780
C6	C10	1.513166
C6	C11	1.510550
C6	C7	1.530543
C7	H27	1.084178
C7	C12	1.464579
C8	H30	1.084675
C8	H29	1.090939
C8	H28	1.091432
C9	H31	1.091436
C9	H33	1.088037
C9	H32	1.091873
C10	H36	1.091860
C10	H35	1.087824
C10	H34	1.091380
C11	H37	1.091383
C11	H38	1.091713
C11	H39	1.085505
C13	C14	1.511010
C13	C15	1.463434
C13	H40	1.094700
C14	C16	1.389611
C14	C17	1.386209
C16	H41	1.083879
C16	C18	1.385529
C17	H42	1.082247
C17	C19	1.388052
C18	C20	1.390809
C19	C20	1.385490
C19	H43	1.081571
C20	H44	1.082254
C21	C22	1.389171
C21	C23	1.387165
C22	H45	1.082652
C22	C24	1.387488
C23	C25	1.387611
C23	H46	1.082548
C24	H47	1.082028
C24	C26	1.388675
C25	H48	1.081998
C25	C26	1.388075
C26	H49	1.081626

Solvation input


CPCM Dielectric	-0.03313915Eh
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	-1132.68450181	Eh
Nuclear Repulsion	2202.62880787	Eh
Electronic Energy	-3335.31330968	Eh
One Electron Energy	-5914.48706880	Eh
Two Electron Energy	2579.17375912	Eh
Potential Energy	-2260.34045708	Eh
Kinetic Energy	1127.65595527	Eh
Virial Ratio	2.00445929
Dispersion correction	-0.023443678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.85560	-26.88890	0.96671
y	6.02304	-6.86540	-0.84236
z	-10.42281	9.16880	-1.25401
μ [Debye]			4.55871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68450181	Eh
Final Single Point Energy	-1132.70794549
CPCM Dielectric	-0.03313915	Eh
Nuclear Repulsion	2202.62880787	Eh
Dispersion correction	-0.023443678	Eh

Report data

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