Fenoxycarb_0a

Title:	Fenoxycarb_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285328
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H20NO4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

42
Fenoxycarb_0a
C	-4.012260	3.447018	-0.154198
C	-5.081955	2.509280	-0.650121
O	-5.200237	1.338570	0.231403
C	-4.378760	0.355923	0.111373
O	-3.545925	0.325088	-0.856678
N	-4.463590	-0.593438	1.030308
C	-3.870578	-1.931523	0.934404
C	-2.358726	-1.957268	0.994585
O	-1.864634	-1.393387	-0.221213
C	-0.466015	-1.301413	-0.326779
C	0.210360	-2.277438	-1.037088
C	1.581346	-2.187720	-1.163990
C	2.269866	-1.124457	-0.580995
O	3.609868	-1.122896	-0.756312
C	4.363443	-0.091533	-0.212441
C	4.905030	-0.246970	1.050745
C	5.700415	0.763925	1.569311
C	5.946280	1.909920	0.827293
C	5.399955	2.045643	-0.440690
C	4.603565	1.041037	-0.969568
C	1.577731	-0.146597	0.126985
C	0.199888	-0.240447	0.250890
H	-4.009104	4.336551	-0.783914
H	-3.022526	2.995385	-0.212500
H	-4.208625	3.759183	0.870489
H	-4.899047	2.152059	-1.660644
H	-6.074115	2.946945	-0.595528
H	-5.152437	-0.427395	1.745945
H	-4.211300	-2.415087	0.016443
H	-4.265660	-2.502361	1.771373
H	-2.016579	-2.990966	1.073841
H	-1.980926	-1.392465	1.850389
H	-0.335489	-3.093508	-1.492463
H	2.140936	-2.930909	-1.715133
H	4.710679	-1.154072	1.608049
H	6.135565	0.650460	2.553645
H	6.572222	2.693433	1.233373
H	5.600774	2.933267	-1.026321
H	4.178192	1.121566	-1.961462
H	2.107738	0.681771	0.574917
H	-0.346740	0.519141	0.796924
H	-2.804966	-0.373698	-0.716836

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.506499
C1	H23	1.089872
C1	H24	1.089470
C1	H25	1.089032
C2	O3	1.470251
C2	H26	1.087299
C2	H27	1.085777
O3	C4	1.286401
C4	N6	1.323980
C4	O5	1.277375
O5	H42	1.028046
N6	C7	1.466742
N6	H28	1.007083
C7	C8	1.513268
C7	H29	1.092052
C7	H30	1.087411
C8	O9	1.428374
C8	H32	1.092765
C8	H31	1.091731
O9	C10	1.405610
C10	C11	1.383708
C10	C22	1.379412
C11	C12	1.379767
C11	H33	1.082260
C12	C13	1.394443
C12	H34	1.081309
C13	C21	1.391581
C13	O14	1.351423
O14	C15	1.388301
C15	C20	1.383335
C15	C16	1.383154
C16	C17	1.386887
C16	H35	1.082217
C17	C18	1.387208
C17	H36	1.082194
C18	C19	1.387326
C18	H37	1.081941
C19	C20	1.386788
C19	H38	1.082205
C20	H39	1.082257
C21	C22	1.386583
C21	H40	1.080622
C22	H41	1.083480

Total SCF energy

	Value	Units
Total Energy	-1015.36956774	Eh
Nuclear Repulsion	1704.60379184	Eh
Electronic Energy	-2719.97335957	Eh
One Electron Energy	-4747.12879020	Eh
Two Electron Energy	2027.15543063	Eh
Potential Energy	-2025.63986875	Eh
Kinetic Energy	1010.27030101	Eh
Virial Ratio	2.00504743
Dispersion correction	-0.017681233	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-12.06906	6.65725	-5.41181
y	7.50053	-7.30550	0.19502
z	3.87440	-2.79054	1.08386
μ [Debye]			14.03766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.36956774	Eh
Final Single Point Energy	-1015.390204
Nuclear Repulsion	1704.60379184	Eh
Zero point vibrational energy	0.35136354	Eh
Dispersion correction	-0.017681233	Eh


Total enthalpy	-1015.01768684	Eh
Final Gibbs free energy	-1015.08685287	Eh

Report data

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