Fenoxycarb_CONF87_gas

Title:	Fenoxycarb_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351430
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_CONF87_gas
O	-2.869303	-2.097792	0.298632
O	2.134270	-0.378869	-1.227043
O	-2.023398	2.288986	-0.780098
O	-2.983326	1.932927	1.235796
N	-3.500222	0.662383	-0.572136
C	-3.730360	-1.241399	1.022748
C	-4.405292	-0.218910	0.119360
C	-1.624837	-1.653471	-0.012842
C	0.926539	-0.837217	-0.779145
C	-0.801656	-0.981358	0.885293
C	-1.145935	-1.934586	-1.287217
C	0.462525	-0.568931	0.500747
C	0.125959	-1.538169	-1.666864
C	3.224615	-0.454476	-0.412400
C	-2.836635	1.653019	0.069866
C	4.116056	0.608718	-0.443569
C	3.478282	-1.561302	0.389562
C	-1.271419	3.392356	-0.281451
C	5.267093	0.561183	0.327546
C	4.628517	-1.590699	1.162366
C	5.527303	-0.534144	1.137327
C	0.025582	2.963970	0.369852
H	-4.494312	-1.881629	1.467441
H	-3.219400	-0.733055	1.843216
H	-4.998965	-0.735040	-0.636095
H	-5.100630	0.368029	0.723307
H	-1.133088	-0.759838	1.890530
H	-1.776314	-2.475503	-1.981463
H	1.082978	-0.032324	1.206951
H	0.492733	-1.756026	-2.661454
H	-3.207168	0.426072	-1.504233
H	3.904337	1.462215	-1.074388
H	2.786484	-2.393669	0.409963
H	-1.874438	3.981987	0.411073
H	-1.070748	4.007587	-1.158796
H	5.959758	1.392008	0.299030
H	4.824003	-2.453225	1.785786
H	6.422871	-0.565501	1.742683
H	0.604453	3.847439	0.642414
H	-0.156649	2.391343	1.277649
H	0.630351	2.360446	-0.306891

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	1.357620
O1	C6	1.413921
O2	C14	1.363162
O2	C9	1.367227
O3	C18	1.425323
O3	C15	1.337254
O4	C15	1.207998
N5	C7	1.440137
N5	H31	1.005250
N5	C15	1.354206
C6	C7	1.522211
C6	H24	1.092090
C6	H23	1.091453
C7	H26	1.092128
C7	H25	1.090665
C8	C10	1.391406
C8	C11	1.390109
C9	C12	1.387591
C9	C13	1.385751
C10	H27	1.081397
C10	C12	1.384242
C11	H28	1.082565
C11	C13	1.385277
C12	H29	1.082420
C13	H30	1.082217
C14	C16	1.387811
C14	C17	1.390163
C16	H32	1.082227
C16	C19	1.386277
C17	H33	1.082514
C17	C20	1.386049
C18	H34	1.091277
C18	H35	1.090189
C18	C22	1.513249
C19	H36	1.082067
C19	C21	1.386793
C20	C21	1.387354
C20	H37	1.082044
C21	H38	1.081426
C22	H40	1.088671
C22	H39	1.090825
C22	H41	1.089939

Total SCF energy

	Value	Units
Total Energy	-1014.99987388	Eh
Nuclear Repulsion	1806.05951188	Eh
Electronic Energy	-2821.05938576	Eh
One Electron Energy	-4969.76049868	Eh
Two Electron Energy	2148.70111292	Eh
Potential Energy	-2025.70557689	Eh
Kinetic Energy	1010.70570301	Eh
Virial Ratio	2.00424869
Dispersion correction	-0.021332550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.55701	0.51980	-0.03721
y	6.29358	-6.29801	-0.00443
z	3.97363	-4.21926	-0.24563
μ [Debye]			0.63157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1014.99987388	Eh
Final Single Point Energy	-1015.02120643
Nuclear Repulsion	1806.05951188	Eh
Dispersion correction	-0.021332550	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License