Fenoxycarb_CONF250_water

Title:	Fenoxycarb_CONF250_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351222
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_CONF250_water
O	-1.828064	-0.654618	-0.195704
O	3.507918	-1.100106	1.091175
O	-4.928301	2.477570	1.028174
O	-4.432676	2.762517	-1.152507
N	-4.390609	0.705834	-0.183942
C	-2.286628	0.071678	-1.324436
C	-3.798264	0.024921	-1.311804
C	-0.498401	-0.728945	0.040722
C	2.194302	-0.995204	0.691288
C	0.472409	-0.071819	-0.710124
C	-0.106596	-1.523292	1.117401
C	1.815122	-0.199765	-0.376901
C	1.232308	-1.662544	1.435628
C	4.473857	-1.424241	0.176441
C	-4.564404	2.040004	-0.179268
C	4.227172	-2.223525	-0.933731
C	5.754532	-0.950037	0.433703
C	-5.219871	3.875222	1.169278
C	5.275311	-2.537682	-1.788282
C	6.792262	-1.279894	-0.424895
C	6.558942	-2.069620	-1.543011
C	-5.486040	4.141539	2.629136
H	-1.940636	1.109898	-1.289557
H	-1.914489	-0.378013	-2.251092
H	-4.166076	0.462599	-2.238187
H	-4.138854	-1.010227	-1.302622
H	0.209530	0.552688	-1.552663
H	-0.856701	-2.039761	1.702884
H	2.556175	0.330788	-0.961652
H	1.527049	-2.285898	2.270145
H	-4.402901	0.222511	0.701210
H	3.235053	-2.605812	-1.136411
H	5.934738	-0.329841	1.302681
H	-6.091638	4.132553	0.563934
H	-4.375640	4.472303	0.819507
H	5.080754	-3.159840	-2.652116
H	7.787633	-0.907787	-0.220159
H	7.369063	-2.319267	-2.214839
H	-6.329670	3.559476	3.000936
H	-4.612943	3.922545	3.244262
H	-5.727850	5.196163	2.759066

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	C8	1.352563
O1	C6	1.418387
O2	C9	1.377135
O2	C14	1.369248
O3	C15	1.334841
O3	C18	1.434697
O4	C15	1.219250
N5	C15	1.345450
N5	H31	1.008586
N5	C7	1.444503
C6	H23	1.094910
C6	C7	1.512412
C6	H24	1.095172
C7	H25	1.088592
C7	H26	1.089779
C8	C10	1.392141
C8	C11	1.394179
C9	C12	1.384749
C9	C13	1.387378
C10	C12	1.389347
C10	H27	1.081197
C11	C13	1.383229
C11	H28	1.082676
C12	H29	1.082857
C13	H30	1.082525
C14	C16	1.390032
C14	C17	1.389670
C16	C19	1.388361
C16	H32	1.082369
C17	C20	1.386679
C17	H33	1.082700
C18	C22	1.507633
C18	H34	1.092080
C18	H35	1.091591
C19	C21	1.388146
C19	H36	1.082193
C20	H37	1.082194
C20	C21	1.388628
C21	H38	1.081653
C22	H40	1.090246
C22	H41	1.089764
C22	H39	1.090295

Solvation input


CPCM Dielectric	-0.03596835Eh
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	-1015.02201722	Eh
Nuclear Repulsion	1637.47719404	Eh
Electronic Energy	-2652.49921126	Eh
One Electron Energy	-4633.14962102	Eh
Two Electron Energy	1980.65040976	Eh
Potential Energy	-2025.64082753	Eh
Kinetic Energy	1010.61881031	Eh
Virial Ratio	2.00435694
Dispersion correction	-0.015598526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.73260	10.40763	-0.32496
y	7.92848	-8.45639	-0.52792
z	0.55083	-0.54859	0.00223
μ [Debye]			1.57572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02201722	Eh
Final Single Point Energy	-1015.03761575
CPCM Dielectric	-0.03596835	Eh
Nuclear Repulsion	1637.47719404	Eh
Dispersion correction	-0.015598526	Eh

Report data

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