Fenoxycarb_CONF100_water

Title:	Fenoxycarb_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351283
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenoxycarb_CONF100_water
O	-2.669152	-2.066387	0.234608
O	2.404096	-0.545458	-1.308914
O	-2.113953	2.531258	0.783671
O	-4.015611	2.038990	-0.333347
N	-3.229078	0.700129	1.323954
C	-3.853396	-1.324199	-0.013475
C	-4.179252	-0.368716	1.120964
C	-1.452355	-1.614916	-0.161116
C	1.151819	-0.908581	-0.871406
C	-0.363360	-2.371395	0.273651
C	-1.221025	-0.506932	-0.969531
C	0.928360	-2.031513	-0.084263
C	0.078569	-0.153755	-1.309862
C	3.479499	-0.595783	-0.462796
C	-3.181015	1.773145	0.515016
C	3.386677	-0.337501	0.900087
C	4.709916	-0.871363	-1.046175
C	-1.917384	3.725405	0.013992
C	4.537840	-0.374291	1.675508
C	5.852344	-0.892014	-0.260437
C	5.772655	-0.651328	1.104805
C	-1.273142	3.453886	-1.326052
H	-3.822932	-0.814820	-0.978583
H	-4.656510	-2.060136	-0.072120
H	-5.171105	0.046993	0.941618
H	-4.243830	-0.927365	2.053716
H	-0.534458	-3.243765	0.891709
H	-2.026324	0.098437	-1.360547
H	1.751118	-2.647049	0.256359
H	0.246880	0.715344	-1.933205
H	-2.422013	0.505924	1.896990
H	2.434458	-0.108684	1.361176
H	4.768631	-1.064876	-2.109862
H	-1.261765	4.339210	0.629510
H	-2.859207	4.263775	-0.100148
H	4.463788	-0.178701	2.737290
H	6.808053	-1.106312	-0.720724
H	6.663851	-0.676948	1.717260
H	-1.912728	2.866160	-1.983769
H	-1.076453	4.405292	-1.821582
H	-0.320070	2.937366	-1.211845

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	C6	1.419444
O1	C8	1.356841
O2	C14	1.369284
O2	C9	1.375307
O3	C18	1.434236
O3	C15	1.336238
O4	C15	1.219403
N5	H31	1.008682
N5	C15	1.344639
N5	C7	1.444460
C6	C7	1.518579
C6	H23	1.091709
C6	H24	1.090887
C7	H25	1.090299
C7	H26	1.089167
C8	C11	1.390927
C8	C10	1.395419
C9	C12	1.389426
C9	C13	1.383427
C10	C12	1.382810
C10	H27	1.082728
C11	H28	1.080681
C11	C13	1.389066
C12	H29	1.082515
C13	H30	1.082690
C14	C16	1.390243
C14	C17	1.389317
C16	H32	1.082442
C16	C19	1.388455
C17	H33	1.082739
C17	C20	1.386706
C18	H34	1.088786
C18	H35	1.090826
C18	C22	1.511452
C19	C21	1.388243
C19	H36	1.082183
C20	C21	1.388584
C20	H37	1.082205
C21	H38	1.081660
C22	H40	1.090601
C22	H39	1.089534
C22	H41	1.090038

Solvation input


CPCM Dielectric	-0.03522776Eh
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	-1015.01780079	Eh
Nuclear Repulsion	1759.35024897	Eh
Electronic Energy	-2774.36804976	Eh
One Electron Energy	-4876.78070584	Eh
Two Electron Energy	2102.41265608	Eh
Potential Energy	-2025.63117307	Eh
Kinetic Energy	1010.61337229	Eh
Virial Ratio	2.00435817
Dispersion correction	-0.019647539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.02074	3.40245	0.38170
y	6.93391	-7.05784	-0.12393
z	0.30205	0.84422	1.14627
μ [Debye]			3.08700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01780079	Eh
Final Single Point Energy	-1015.03744832
CPCM Dielectric	-0.03522776	Eh
Nuclear Repulsion	1759.35024897	Eh
Dispersion correction	-0.019647539	Eh

Report data

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