Fenoxycarb_CONF252_water

Title:	Fenoxycarb_CONF252_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351220
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_CONF252_water
O	-2.035759	-0.781819	-0.167530
O	3.135802	-2.575291	-0.763557
O	-4.303762	3.195561	-0.437901
O	-4.208230	2.578225	1.727446
N	-4.266460	1.040793	0.052002
C	-2.590630	-0.460860	1.097238
C	-4.048028	-0.116537	0.887207
C	-0.747944	-1.188425	-0.233610
C	1.870136	-2.067703	-0.566464
C	0.093530	-1.315697	0.868271
C	-0.263550	-1.501520	-1.502974
C	1.398207	-1.761672	0.698677
C	1.040863	-1.930687	-1.669748
C	4.221951	-1.891739	-0.287400
C	-4.245250	2.291907	0.542977
C	5.353209	-2.647809	-0.004526
C	4.237629	-0.511396	-0.126349
C	-4.379128	4.578534	-0.066960
C	6.503939	-2.017687	0.443716
C	5.395330	0.103360	0.331321
C	6.530590	-0.640644	0.620620
C	-4.419633	5.389013	-1.337138
H	-2.524138	-1.313182	1.781811
H	-2.056097	0.380490	1.551064
H	-4.565954	-0.963581	0.437442
H	-4.506059	0.043982	1.861832
H	-0.244358	-1.084213	1.868985
H	-0.913328	-1.402431	-2.363156
H	2.036359	-1.869992	1.566690
H	1.408205	-2.169419	-2.659572
H	-4.182924	0.920731	-0.946014
H	5.330161	-3.721991	-0.136290
H	3.365617	0.087525	-0.354408
H	-3.511313	4.851726	0.535491
H	-5.275999	4.753655	0.529792
H	7.381302	-2.611591	0.663592
H	5.404616	1.177954	0.457455
H	7.427270	-0.152833	0.977906
H	-4.483795	6.446296	-1.081993
H	-3.520960	5.245132	-1.935866
H	-5.288384	5.141527	-1.946415

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	1.352096
O1	C6	1.417933
O2	C9	1.377825
O2	C14	1.368827
O3	C15	1.334967
O3	C18	1.433838
O4	C15	1.219145
N5	C15	1.344170
N5	C7	1.443846
N5	H31	1.008677
C6	C7	1.512177
C6	H23	1.095223
C6	H24	1.095241
C7	H26	1.088785
C7	H25	1.089963
C8	C11	1.394256
C8	C10	1.392271
C9	C12	1.384541
C9	C13	1.386976
C10	C12	1.389186
C10	H27	1.081287
C11	C13	1.383290
C11	H28	1.082563
C12	H29	1.082782
C13	H30	1.082444
C14	C16	1.389750
C14	C17	1.389795
C16	H32	1.082479
C16	C19	1.386418
C17	C20	1.388401
C17	H33	1.082184
C18	H35	1.091402
C18	H34	1.091185
C18	C22	1.507272
C19	H36	1.082050
C19	C21	1.388615
C20	H37	1.082011
C20	C21	1.387822
C21	H38	1.081503
C22	H40	1.089399
C22	H39	1.089524
C22	H41	1.089585

Solvation input


CPCM Dielectric	-0.03627862Eh
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	-1015.02212341	Eh
Nuclear Repulsion	1639.32769723	Eh
Electronic Energy	-2654.34982064	Eh
One Electron Energy	-4636.82158074	Eh
Two Electron Energy	1982.47176010	Eh
Potential Energy	-2025.65380606	Eh
Kinetic Energy	1010.63168266	Eh
Virial Ratio	2.00434425
Dispersion correction	-0.015549629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.57837	8.28679	-0.29159
y	13.02328	-12.81541	0.20787
z	0.54945	-0.94789	-0.39843
μ [Debye]			1.36166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02212341	Eh
Final Single Point Energy	-1015.03767304
CPCM Dielectric	-0.03627862	Eh
Nuclear Repulsion	1639.32769723	Eh
Dispersion correction	-0.015549629	Eh

Report data

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