Fenoxycarb_CONF158_gas

Title:	Fenoxycarb_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351485
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_CONF158_gas
O	-2.111903	-0.878235	0.765607
O	2.962823	-2.748663	-0.253434
O	-3.524960	3.440027	0.665147
O	-4.985285	2.077732	-0.390526
N	-2.748899	1.697838	-0.454311
C	-3.102393	-0.740661	-0.229646
C	-2.846364	0.443983	-1.152676
C	-0.884614	-1.333768	0.436435
C	1.712882	-2.244509	-0.018540
C	0.083504	-1.255314	1.439206
C	-0.535150	-1.879340	-0.794157
C	1.367742	-1.710229	1.218385
C	0.762692	-2.324490	-1.017377
C	4.047743	-1.932130	-0.162286
C	-3.858085	2.379435	-0.080628
C	5.276650	-2.558153	0.013102
C	3.977321	-0.548142	-0.267601
C	-4.580741	4.306801	1.074754
C	6.430727	-1.797504	0.085556
C	5.143388	0.200190	-0.186120
C	6.372558	-0.413737	-0.008305
C	-4.972558	5.287599	-0.009918
H	-3.221597	-1.660445	-0.814353
H	-4.036329	-0.581485	0.308960
H	-1.927070	0.305396	-1.723706
H	-3.660632	0.499245	-1.875836
H	-0.189262	-0.841717	2.401379
H	-1.252525	-1.974269	-1.597444
H	2.104004	-1.650229	2.009894
H	1.029668	-2.745907	-1.977555
H	-1.868944	1.952808	-0.040321
H	5.316624	-3.636829	0.089449
H	3.027502	-0.051970	-0.415756
H	-4.183054	4.834271	1.941659
H	-5.444788	3.726015	1.401532
H	7.383145	-2.292506	0.222721
H	5.083127	1.277564	-0.268313
H	7.275638	0.177748	0.054475
H	-4.115833	5.871805	-0.345667
H	-5.408094	4.779892	-0.868766
H	-5.717938	5.983053	0.377663

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	1.349853
O1	C6	1.410860
O2	C9	1.368100
O2	C14	1.360913
O3	C18	1.426096
O3	C15	1.338659
O4	C15	1.207328
N5	H31	1.005345
N5	C7	1.438529
N5	C15	1.354440
C6	H24	1.089803
C6	C7	1.523455
C6	H23	1.096401
C7	H25	1.091047
C7	H26	1.090434
C8	C10	1.396051
C8	C11	1.390730
C9	C12	1.390885
C9	C13	1.380918
C10	C12	1.380209
C10	H27	1.082239
C11	C13	1.390101
C11	H28	1.081161
C12	H29	1.082667
C13	H30	1.082040
C14	C16	1.390280
C14	C17	1.389775
C16	C19	1.384099
C16	H32	1.082113
C17	H33	1.081801
C17	C20	1.387931
C18	H34	1.089910
C18	H35	1.091180
C18	C22	1.513935
C19	H36	1.082100
C19	C21	1.388166
C20	C21	1.385418
C20	H37	1.082184
C21	H38	1.081365
C22	H41	1.090627
C22	H39	1.089955
C22	H40	1.088613

Total SCF energy

	Value	Units
Total Energy	-1015.00301339	Eh
Nuclear Repulsion	1666.61117821	Eh
Electronic Energy	-2681.61419160	Eh
One Electron Energy	-4690.42392617	Eh
Two Electron Energy	2008.80973457	Eh
Potential Energy	-2025.70048479	Eh
Kinetic Energy	1010.69747140	Eh
Virial Ratio	2.00425997
Dispersion correction	-0.016668941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.44557	9.78848	0.34291
y	13.46587	-12.93570	0.53017
z	-1.58669	1.54774	-0.03895
μ [Debye]			1.60794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00301339	Eh
Final Single Point Energy	-1015.01968233
Nuclear Repulsion	1666.61117821	Eh
Dispersion correction	-0.016668941	Eh

Report data

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