Fenoxycarb_CONF124_gas

Title:	Fenoxycarb_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351498
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_CONF124_gas
O	-2.742995	-2.017110	-0.633475
O	2.360443	-1.276479	1.301104
O	-1.649068	2.456714	-0.252402
O	-3.551438	1.837854	0.796583
N	-2.932035	0.912111	-1.178515
C	-3.865433	-1.230986	-0.298740
C	-4.016511	-0.034653	-1.227711
C	-1.519401	-1.757251	-0.117940
C	1.097109	-1.423229	0.794384
C	-0.456290	-2.405638	-0.746793
C	-1.256199	-0.945630	0.980283
C	0.839031	-2.248018	-0.293769
C	0.049781	-0.775535	1.422454
C	3.372481	-0.893718	0.475354
C	-2.775112	1.748093	-0.126131
C	3.176715	-0.094081	-0.645142
C	4.651795	-1.311323	0.821641
C	-1.326347	3.366436	0.797649
C	4.269108	0.274832	-1.416465
C	5.732969	-0.928409	0.045316
C	5.549133	-0.138252	-1.080453
C	-2.066200	4.681161	0.674782
H	-4.734018	-1.880071	-0.426906
H	-3.861229	-0.912803	0.745625
H	-4.097266	-0.386835	-2.256799
H	-4.954855	0.470671	-0.991121
H	-0.660207	-3.048939	-1.592833
H	-2.042655	-0.423798	1.507261
H	1.648863	-2.767992	-0.789741
H	0.249082	-0.137185	2.273263
H	-2.166809	0.808428	-1.822016
H	2.184242	0.242641	-0.914942
H	4.788545	-1.931956	1.697524
H	-0.251597	3.521209	0.704868
H	-1.516255	2.906732	1.769272
H	4.112835	0.898088	-2.287328
H	6.726424	-1.257455	0.320628
H	6.394877	0.152910	-1.688289
H	-1.893611	5.143692	-0.297114
H	-3.137681	4.552260	0.816120
H	-1.709503	5.372371	1.439238

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	1.410640
O1	C8	1.352954
O2	C14	1.361099
O2	C9	1.369056
O3	C15	1.336437
O3	C18	1.426306
O4	C15	1.209190
N5	C15	1.353146
N5	C7	1.440441
N5	H31	1.005194
C6	H23	1.091869
C6	H24	1.091768
C6	C7	1.522177
C7	H26	1.091704
C7	H25	1.090677
C8	C11	1.390718
C8	C10	1.395015
C9	C12	1.389589
C9	C13	1.382344
C10	C12	1.381279
C10	H27	1.082221
C11	C13	1.389256
C11	H28	1.080984
C12	H29	1.082677
C13	H30	1.082168
C14	C16	1.390415
C14	C17	1.389587
C16	H32	1.082209
C16	C19	1.387212
C17	H33	1.082154
C17	C20	1.385006
C18	H35	1.091533
C18	C22	1.513599
C18	H34	1.089794
C19	C21	1.386364
C19	H36	1.082253
C20	H37	1.082137
C20	C21	1.387624
C21	H38	1.081445
C22	H39	1.090093
C22	H41	1.090595
C22	H40	1.088422

Total SCF energy

	Value	Units
Total Energy	-1015.00182367	Eh
Nuclear Repulsion	1763.36259321	Eh
Electronic Energy	-2778.36441687	Eh
One Electron Energy	-4884.16949312	Eh
Two Electron Energy	2105.80507625	Eh
Potential Energy	-2025.69052014	Eh
Kinetic Energy	1010.68869647	Eh
Virial Ratio	2.00426751
Dispersion correction	-0.019147735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.84907	4.84939	0.00033
y	11.19018	-10.88892	0.30127
z	-1.77654	0.97357	-0.80297
μ [Debye]			2.17992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00182367	Eh
Final Single Point Energy	-1015.0209714
Nuclear Repulsion	1763.36259321	Eh
Dispersion correction	-0.019147735	Eh

Report data

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