Fenoxycarb_CONF5_octanol

Title:	Fenoxycarb_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351309
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_CONF5_octanol
O	-3.250244	-1.515681	0.682054
O	2.196313	-1.998610	0.058001
O	-1.847661	2.358568	0.578615
O	-1.108798	1.120704	-1.157464
N	-3.280027	1.054896	-0.480157
C	-4.099492	-1.274604	-0.426537
C	-3.682556	-0.076540	-1.276922
C	-1.918699	-1.662867	0.475860
C	0.837844	-1.860930	0.203256
C	-1.075874	-1.167059	1.468393
C	-1.372016	-2.282190	-0.640914
C	0.296771	-1.270340	1.338076
C	0.007615	-2.367672	-0.780233
C	2.978289	-0.880466	0.026217
C	-2.001589	1.476725	-0.412230
C	4.311981	-1.045340	0.383409
C	2.505695	0.364290	-0.374654
C	-0.533670	2.871890	0.830592
C	5.171845	0.041414	0.340101
C	3.378110	1.444272	-0.402908
C	4.710703	1.293490	-0.046709
C	-0.125799	3.967512	-0.127933
H	-4.198286	-2.155661	-1.069766
H	-5.080137	-1.095034	0.016022
H	-2.867895	-0.330132	-1.952058
H	-4.534890	0.183795	-1.909209
H	-1.501596	-0.693382	2.344261
H	-2.002397	-2.691586	-1.420234
H	0.941838	-0.879651	2.116019
H	0.432402	-2.836128	-1.659533
H	-3.921077	1.381343	0.228027
H	4.670435	-2.020412	0.690570
H	1.473382	0.502512	-0.669601
H	0.196753	2.059890	0.836831
H	-0.590419	3.263576	1.845627
H	6.209414	-0.093304	0.618601
H	3.003014	2.411725	-0.713220
H	5.383431	2.140701	-0.071808
H	-0.860959	4.773445	-0.148435
H	0.820773	4.395766	0.206331
H	0.016705	3.602052	-1.144308

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	1.355430
O1	C6	1.417150
O2	C9	1.373132
O2	C14	1.364823
O3	C18	1.433026
O3	C15	1.335333
O4	C15	1.216224
N5	C7	1.441184
N5	C15	1.347946
N5	H31	1.009474
C6	C7	1.527203
C6	H24	1.090765
C6	H23	1.095338
C7	H26	1.092719
C7	H25	1.088021
C8	C10	1.393306
C8	C11	1.389103
C9	C13	1.383227
C9	C12	1.389019
C10	H27	1.082938
C10	C12	1.382680
C11	H28	1.082740
C11	C13	1.389280
C12	H29	1.083487
C13	H30	1.083081
C14	C16	1.390505
C14	C17	1.390489
C16	C19	1.386462
C16	H32	1.083329
C17	H33	1.082483
C17	C20	1.388621
C18	C22	1.511792
C18	H35	1.089465
C18	H34	1.092200
C19	C21	1.389233
C19	H36	1.082710
C20	H37	1.083031
C20	C21	1.387594
C21	H38	1.082109
C22	H40	1.091390
C22	H41	1.089443
C22	H39	1.091058

Solvation input


CPCM Dielectric	-0.03153950Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.02265097	Eh
Nuclear Repulsion	1838.27238198	Eh
Electronic Energy	-2853.29503295	Eh
One Electron Energy	-5035.72043503	Eh
Two Electron Energy	2182.42540207	Eh
Potential Energy	-2025.65733901	Eh
Kinetic Energy	1010.63468804	Eh
Virial Ratio	2.00434179
Dispersion correction	-0.022329968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.35210	0.76831	-1.58379
y	11.36227	-10.55466	0.80761
z	-1.79552	2.02020	0.22468
μ [Debye]			4.55480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02265097	Eh
Final Single Point Energy	-1015.04498094
CPCM Dielectric	-0.0315395	Eh
Nuclear Repulsion	1838.27238198	Eh
Dispersion correction	-0.022329968	Eh

Report data

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