Fenoxycarb_CONF163_gas

Title:	Fenoxycarb_CONF163_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351483
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_CONF163_gas
O	-2.074349	-0.704067	0.762243
O	2.931076	-2.735562	-0.293190
O	-3.638333	3.620251	0.354168
O	-5.052813	2.157140	-0.624589
N	-2.812321	1.798763	-0.592050
C	-3.097936	-0.628056	-0.205851
C	-2.876964	0.499363	-1.206177
C	-0.863541	-1.196116	0.421887
C	1.702834	-2.183570	-0.053813
C	0.138158	-1.071482	1.386201
C	-0.561394	-1.821150	-0.783099
C	1.406871	-1.563807	1.155604
C	0.720653	-2.304830	-1.016949
C	4.045825	-1.956038	-0.245642
C	-3.938422	2.494799	-0.305533
C	4.028389	-0.581625	-0.450662
C	5.248370	-2.613351	-0.013427
C	-4.724344	4.475037	0.708027
C	5.221744	0.126046	-0.413686
C	6.430489	-1.893714	0.014290
C	6.425466	-0.519487	-0.181098
C	-5.444953	4.014477	1.957134
H	-3.232027	-1.581623	-0.729757
H	-4.015404	-0.439572	0.351758
H	-1.957136	0.345772	-1.772673
H	-3.695804	0.487842	-1.925854
H	-0.096717	-0.594012	2.328490
H	-1.304006	-1.950383	-1.558151
H	2.168027	-1.469266	1.919649
H	0.949418	-2.790922	-1.956184
H	-1.944016	2.102889	-0.187166
H	3.098604	-0.062876	-0.642833
H	5.246140	-3.684219	0.141714
H	-5.421006	4.568113	-0.126476
H	-4.264089	5.449390	0.870781
H	5.204039	1.195979	-0.574743
H	7.362424	-2.412591	0.196233
H	7.350099	0.040655	-0.154530
H	-5.953812	3.065424	1.799266
H	-4.757568	3.909261	2.796422
H	-6.197682	4.753224	2.235262

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	1.350559
O1	C6	1.410927
O2	C9	1.367690
O2	C14	1.361097
O3	C15	1.338619
O3	C18	1.426638
O4	C15	1.207343
N5	H31	1.005175
N5	C7	1.438670
N5	C15	1.354497
C6	H24	1.090047
C6	C7	1.523337
C6	H23	1.096243
C7	H25	1.091142
C7	H26	1.090214
C8	C10	1.396007
C8	C11	1.390666
C9	C12	1.390823
C9	C13	1.380947
C10	C12	1.380287
C10	H27	1.082152
C11	C13	1.390064
C11	H28	1.081147
C12	H29	1.082618
C13	H30	1.082026
C14	C17	1.390000
C14	C16	1.389730
C16	H32	1.081911
C16	C19	1.387898
C17	C20	1.384215
C17	H33	1.082050
C18	H35	1.089811
C18	H34	1.091053
C18	C22	1.513823
C19	C21	1.385553
C19	H36	1.082132
C20	H37	1.082053
C20	C21	1.388057
C21	H38	1.081393
C22	H40	1.089942
C22	H41	1.090735
C22	H39	1.088376

Total SCF energy

	Value	Units
Total Energy	-1015.00300464	Eh
Nuclear Repulsion	1664.82496128	Eh
Electronic Energy	-2679.82796591	Eh
One Electron Energy	-4686.85469647	Eh
Two Electron Energy	2007.02673056	Eh
Potential Energy	-2025.69904502	Eh
Kinetic Energy	1010.69604039	Eh
Virial Ratio	2.00426138
Dispersion correction	-0.016628257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.30154	10.64324	0.34169
y	10.72543	-10.23936	0.48607
z	2.40111	-2.34195	0.05916
μ [Debye]			1.51768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00300464	Eh
Final Single Point Energy	-1015.01963289
Nuclear Repulsion	1664.82496128	Eh
Dispersion correction	-0.016628257	Eh

Report data

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