Fenoxycarb_CONF188_water

Title:	Fenoxycarb_CONF188_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351254
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_CONF188_water
O	-2.002563	-0.702776	0.115421
O	3.092700	-2.783624	0.185993
O	-4.062020	3.144989	1.335630
O	-4.034945	3.015075	-0.919898
N	-4.179768	1.155661	0.376546
C	-2.581915	-0.114338	-1.037285
C	-4.021578	0.211473	-0.704707
C	-0.732241	-1.160118	0.059018
C	1.848500	-2.193659	0.132919
C	0.069131	-1.123068	-1.079054
C	-0.224702	-1.709389	1.235668
C	1.354790	-1.647916	-1.039721
C	1.061305	-2.216693	1.275066
C	4.202344	-2.059214	-0.155880
C	-4.082080	2.482212	0.175324
C	4.262970	-0.673267	-0.069774
C	5.313049	-2.789507	-0.563395
C	-4.100700	4.578377	1.294870
C	5.444751	-0.024913	-0.404157
C	6.487445	-2.127425	-0.886155
C	6.559881	-0.742161	-0.813802
C	-5.504661	5.103222	1.098105
H	-2.034105	0.788990	-1.326519
H	-2.563932	-0.807408	-1.884790
H	-4.504611	0.596901	-1.600882
H	-4.551603	-0.701987	-0.435919
H	-0.287590	-0.701818	-2.008833
H	-0.843848	-1.735952	2.123509
H	1.962602	-1.627402	-1.935746
H	1.446953	-2.641652	2.192979
H	-4.070456	0.808789	1.317427
H	3.407844	-0.095925	0.256849
H	5.254767	-3.869043	-0.623975
H	-3.422467	4.956941	0.529188
H	-3.709946	4.889533	2.262179
H	5.488493	1.054289	-0.337146
H	7.348146	-2.701575	-1.203549
H	7.475323	-0.227844	-1.073621
H	-5.918409	4.820656	0.130514
H	-6.174466	4.744879	1.880133
H	-5.489620	6.192277	1.146760

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	1.351318
O1	C6	1.417970
O2	C9	1.378009
O2	C14	1.368560
O3	C15	1.336408
O3	C18	1.434489
O4	C15	1.218883
N5	C15	1.345277
N5	H31	1.008725
N5	C7	1.444169
C6	H23	1.095333
C6	H24	1.094959
C6	C7	1.513073
C7	H26	1.089763
C7	H25	1.088579
C8	C10	1.392400
C8	C11	1.394202
C9	C12	1.384438
C9	C13	1.387338
C10	C12	1.389220
C10	H27	1.081291
C11	C13	1.383012
C11	H28	1.082732
C12	H29	1.082921
C13	H30	1.082534
C14	C17	1.390346
C14	C16	1.389942
C16	C19	1.388806
C16	H32	1.082242
C17	C20	1.386266
C17	H33	1.082804
C18	H35	1.088666
C18	C22	1.511716
C18	H34	1.090679
C19	C21	1.387721
C19	H36	1.082165
C20	H37	1.082217
C20	C21	1.389042
C21	H38	1.081694
C22	H41	1.090245
C22	H39	1.089616
C22	H40	1.090237

Solvation input


CPCM Dielectric	-0.03542960Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.02141931	Eh
Nuclear Repulsion	1642.45254444	Eh
Electronic Energy	-2657.47396375	Eh
One Electron Energy	-4643.17154740	Eh
Two Electron Energy	1985.69758365	Eh
Potential Energy	-2025.64130534	Eh
Kinetic Energy	1010.61988603	Eh
Virial Ratio	2.00435528
Dispersion correction	-0.015877825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.77154	10.39172	-0.37982
y	13.04158	-12.90931	0.13227
z	-0.44364	0.82406	0.38042
μ [Debye]			1.40715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02141931	Eh
Final Single Point Energy	-1015.03729714
CPCM Dielectric	-0.0354296	Eh
Nuclear Repulsion	1642.45254444	Eh
Dispersion correction	-0.015877825	Eh

Report data

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