Fenoxycarb_CONF21_gas

Title:	Fenoxycarb_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351471
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_CONF21_gas
O	-3.146380	-2.011171	-0.394991
O	2.142780	-1.643781	1.093534
O	-0.812655	1.869416	-0.403357
O	-2.825542	1.948899	0.618629
N	-2.512422	0.756031	-1.283787
C	-4.030609	-0.921197	-0.223350
C	-3.824224	0.157548	-1.279382
C	-1.860038	-1.881207	0.016112
C	0.826611	-1.719339	0.722361
C	-0.880330	-2.446788	-0.795888
C	-1.483426	-1.259394	1.202541
C	0.455791	-2.372431	-0.443771
C	-0.142279	-1.169786	1.543370
C	2.974235	-0.809080	0.413404
C	-2.107811	1.561008	-0.272258
C	2.531809	0.164100	-0.475462
C	4.334275	-0.959380	0.665094
C	-0.228379	2.682462	0.615695
C	3.462092	0.978905	-1.107642
C	5.246371	-0.136218	0.028530
C	4.818401	0.836716	-0.865197
C	-0.520570	4.154954	0.422621
H	-5.036066	-1.331227	-0.331181
H	-3.967767	-0.487166	0.776616
H	-3.992332	-0.265019	-2.270582
H	-4.580111	0.931447	-1.131155
H	-1.176576	-2.950776	-1.706921
H	-2.217969	-0.827592	1.868266
H	1.211232	-2.814214	-1.080965
H	0.150631	-0.675275	2.460413
H	-1.807229	0.362718	-1.883037
H	1.477052	0.297264	-0.676925
H	4.664385	-1.720938	1.359420
H	0.841648	2.488869	0.540227
H	-0.559057	2.346724	1.600026
H	3.111657	1.735144	-1.798142
H	6.302214	-0.261670	0.229893
H	5.534425	1.475407	-1.364184
H	0.031312	4.733640	1.164372
H	-0.205679	4.495486	-0.563790
H	-1.578943	4.374618	0.548224

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	C6	1.413989
O1	C8	1.356677
O2	C9	1.369591
O2	C14	1.360375
O3	C18	1.428597
O3	C15	1.337808
O4	C15	1.208005
N5	C7	1.441883
N5	C15	1.354581
N5	H31	1.005531
C6	C7	1.523643
C6	H24	1.091908
C6	H23	1.091190
C7	H26	1.091905
C7	H25	1.090551
C8	C11	1.391439
C8	C10	1.392499
C9	C13	1.383767
C9	C12	1.387047
C10	H27	1.082473
C10	C12	1.383739
C11	H28	1.081294
C11	C13	1.386676
C12	H29	1.082534
C13	H30	1.082269
C14	C17	1.391275
C14	C16	1.390289
C16	H32	1.082050
C16	C19	1.388879
C17	C20	1.383737
C17	H33	1.082142
C18	H34	1.090014
C18	H35	1.091318
C18	C22	1.513567
C19	C21	1.385125
C19	H36	1.082355
C20	C21	1.388707
C20	H37	1.082169
C21	H38	1.081483
C22	H41	1.088201
C22	H39	1.090709
C22	H40	1.090011

Total SCF energy

	Value	Units
Total Energy	-1015.00113898	Eh
Nuclear Repulsion	1832.07779221	Eh
Electronic Energy	-2847.07893119	Eh
One Electron Energy	-5021.52417863	Eh
Two Electron Energy	2174.44524744	Eh
Potential Energy	-2025.69293819	Eh
Kinetic Energy	1010.69179920	Eh
Virial Ratio	2.00426375
Dispersion correction	-0.022040733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.98828	1.97091	-0.01737
y	11.91984	-11.68043	0.23941
z	-1.89742	1.21241	-0.68501
μ [Debye]			1.84496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00113898	Eh
Final Single Point Energy	-1015.02317971
Nuclear Repulsion	1832.07779221	Eh
Dispersion correction	-0.022040733	Eh

Report data

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