Fenoxycarb_CONF60_water

Title:	Fenoxycarb_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351161
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_CONF60_water
O	-2.904610	-1.398338	0.945135
O	2.288623	-1.554949	-0.900806
O	-2.171676	2.414901	-0.981285
O	-2.705445	1.821450	1.130493
N	-3.848353	1.015537	-0.666084
C	-4.063188	-1.342066	0.125656
C	-4.653162	0.053405	0.048860
C	-1.656839	-1.398491	0.419090
C	0.998117	-1.464911	-0.427004
C	-0.628005	-1.681071	1.320622
C	-1.339375	-1.154740	-0.913056
C	0.688817	-1.720630	0.903473
C	-0.012099	-1.182362	-1.326820
C	3.288570	-0.818977	-0.325896
C	-2.884649	1.743110	-0.072185
C	4.586788	-1.251866	-0.574433
C	3.063524	0.322564	0.434548
C	-1.082185	3.227073	-0.524069
C	5.658604	-0.537003	-0.062195
C	4.148133	1.024478	0.944967
C	5.447514	0.603934	0.702483
C	0.154689	2.412811	-0.223945
H	-3.874661	-1.746430	-0.871991
H	-4.800579	-1.992926	0.599194
H	-5.616975	-0.027154	-0.455423
H	-4.859042	0.429110	1.050536
H	-0.868429	-1.885337	2.356555
H	-2.096844	-0.934079	-1.651519
H	1.467691	-1.958212	1.617310
H	0.225738	-0.984459	-2.364325
H	-3.804095	0.918526	-1.670106
H	4.752731	-2.142460	-1.168009
H	2.060664	0.671815	0.637323
H	-1.386302	3.823664	0.337074
H	-0.892164	3.913526	-1.347989
H	6.665631	-0.880690	-0.259411
H	3.966002	1.912529	1.536564
H	6.285911	1.157316	1.104158
H	0.965926	3.087833	0.050750
H	0.003413	1.721436	0.605258
H	0.478117	1.846465	-1.097463

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	1.354125
O1	C6	1.420217
O2	C14	1.368236
O2	C9	1.377680
O3	C18	1.433757
O3	C15	1.336449
O4	C15	1.218477
N5	C7	1.443801
N5	H31	1.009668
N5	C15	1.345661
C6	C7	1.517006
C6	H23	1.092864
C6	H24	1.091605
C7	H26	1.089447
C7	H25	1.090746
C8	C10	1.396822
C8	C11	1.390975
C9	C13	1.382042
C9	C12	1.389686
C10	H27	1.082906
C10	C12	1.381882
C11	C13	1.390549
C11	H28	1.080638
C12	H29	1.082891
C13	H30	1.082658
C14	C17	1.389977
C14	C16	1.390875
C16	H32	1.083064
C16	C19	1.386437
C17	H33	1.081121
C17	C20	1.389096
C18	H34	1.090860
C18	H35	1.089114
C18	C22	1.510945
C19	H36	1.082182
C19	C21	1.389615
C20	C21	1.387100
C20	H37	1.082494
C21	H38	1.081889
C22	H41	1.090132
C22	H40	1.090166
C22	H39	1.090513

Solvation input


CPCM Dielectric	-0.04382549Eh
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	-1015.01850974	Eh
Nuclear Repulsion	1804.70778910	Eh
Electronic Energy	-2819.72629884	Eh
One Electron Energy	-4968.32050580	Eh
Two Electron Energy	2148.59420696	Eh
Potential Energy	-2025.63376781	Eh
Kinetic Energy	1010.61525807	Eh
Virial Ratio	2.00435700
Dispersion correction	-0.021612998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.20432	0.28968	-0.91464
y	6.30534	-6.31767	-0.01233
z	-0.82257	-0.74295	-1.56552
μ [Debye]			4.60869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01850974	Eh
Final Single Point Energy	-1015.04012274
CPCM Dielectric	-0.04382549	Eh
Nuclear Repulsion	1804.7077891	Eh
Dispersion correction	-0.021612998	Eh

Report data

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