Fenoxycarb_CONF174_gas

Title:	Fenoxycarb_CONF174_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351481
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_CONF174_gas
O	-1.486177	-0.278997	0.719139
O	3.616987	-0.563482	-1.312825
O	-4.607509	3.101139	0.965385
O	-5.274020	1.591961	-0.576225
N	-4.021155	0.985255	1.219837
C	-2.618519	-0.602395	-0.056235
C	-3.841801	-0.382037	0.811100
C	-0.260534	-0.378576	0.163743
C	2.350572	-0.532675	-0.795790
C	0.817950	-0.052597	0.987063
C	-0.016947	-0.778199	-1.144539
C	2.111482	-0.123376	0.512202
C	1.288892	-0.860205	-1.615585
C	4.570731	-1.328269	-0.714107
C	-4.685517	1.872621	0.439543
C	4.279308	-2.448708	0.055066
C	5.891966	-0.958329	-0.937747
C	-5.308241	4.145121	0.292259
C	5.319323	-3.186691	0.601835
C	6.918068	-1.709677	-0.390908
C	6.639831	-2.825602	0.385863
C	-6.784650	4.161002	0.630099
H	-2.680056	0.027011	-0.951853
H	-2.584108	-1.649840	-0.382426
H	-4.724115	-0.703079	0.258974
H	-3.776494	-1.007838	1.703156
H	0.628175	0.265322	2.003935
H	-0.823954	-1.035030	-1.816348
H	2.937893	0.141858	1.159110
H	1.476189	-1.173353	-2.634222
H	-3.439696	1.342735	1.957818
H	3.254393	-2.750323	0.226396
H	6.103821	-0.085037	-1.540388
H	-5.159527	4.069599	-0.786376
H	-4.828219	5.062095	0.634126
H	5.087426	-4.058023	1.200036
H	7.943798	-1.414686	-0.569493
H	7.443412	-3.406975	0.816502
H	-6.943707	4.227800	1.706319
H	-7.255079	5.030829	0.169969
H	-7.289574	3.272734	0.254839

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	1.349289
O1	C6	1.409961
O2	C9	1.368240
O2	C14	1.361246
O3	C15	1.338601
O3	C18	1.426192
O4	C15	1.207017
N5	C7	1.438305
N5	H31	1.005238
N5	C15	1.355601
C6	H24	1.097600
C6	H23	1.096390
C6	C7	1.515667
C7	H26	1.091630
C7	H25	1.089215
C8	C10	1.395438
C8	C11	1.389473
C9	C12	1.391234
C9	C13	1.380762
C10	C12	1.379756
C10	H27	1.082181
C11	C13	1.390620
C11	H28	1.080995
C12	H29	1.082494
C13	H30	1.082018
C14	C17	1.390156
C14	C16	1.389942
C16	H32	1.082024
C16	C19	1.387518
C17	H33	1.081988
C17	C20	1.384356
C18	H34	1.091454
C18	H35	1.090016
C18	C22	1.514652
C19	C21	1.385919
C19	H36	1.082054
C20	H37	1.082143
C20	C21	1.387832
C21	H38	1.081289
C22	H39	1.089959
C22	H40	1.090698
C22	H41	1.088480

Total SCF energy

	Value	Units
Total Energy	-1015.00597377	Eh
Nuclear Repulsion	1636.79048166	Eh
Electronic Energy	-2651.79645543	Eh
One Electron Energy	-4630.97764526	Eh
Two Electron Energy	1979.18118983	Eh
Potential Energy	-2025.69934438	Eh
Kinetic Energy	1010.69337061	Eh
Virial Ratio	2.00426697
Dispersion correction	-0.015861645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.16879	14.06882	-0.09997
y	5.26276	-5.31108	-0.04831
z	2.73220	-2.04439	0.68781
μ [Debye]			1.77092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00597377	Eh
Final Single Point Energy	-1015.02183542
Nuclear Repulsion	1636.79048166	Eh
Dispersion correction	-0.015861645	Eh

Report data

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