Fenoxycarb_CONF227_water

Title:	Fenoxycarb_CONF227_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351238
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_CONF227_water
O	-2.388465	-1.806693	0.551524
O	2.792762	-2.417281	-1.235599
O	-4.018622	3.590376	0.542256
O	-2.080465	2.568734	0.019274
N	-4.060044	1.453540	-0.034966
C	-2.960220	-0.550532	0.876181
C	-3.498417	0.164208	-0.359961
C	-1.106796	-1.866912	0.108027
C	1.518029	-2.205653	-0.759390
C	-0.305091	-0.759278	-0.153931
C	-0.582369	-3.144534	-0.078906
C	1.000276	-0.931729	-0.593053
C	0.724883	-3.313728	-0.502282
C	3.837186	-1.719001	-0.687675
C	-3.290793	2.535353	0.171593
C	3.881578	-1.370582	0.657357
C	4.892330	-1.403624	-1.533835
C	-3.320684	4.823022	0.772845
C	4.988292	-0.689312	1.144384
C	5.996342	-0.731264	-1.029705
C	6.047547	-0.363466	0.308023
C	-4.339861	5.861609	1.165126
H	-3.783687	-0.769770	1.556368
H	-2.249555	0.078341	1.420555
H	-2.724581	0.283815	-1.118695
H	-4.287316	-0.436262	-0.810416
H	-0.670255	0.251012	-0.035646
H	-1.198696	-4.011628	0.122445
H	1.602163	-0.056625	-0.803364
H	1.124297	-4.311197	-0.634444
H	-5.041475	1.506263	0.190294
H	3.068537	-1.623843	1.325441
H	4.847997	-1.683607	-2.578751
H	-2.793496	5.126228	-0.133740
H	-2.582737	4.689577	1.566366
H	5.019010	-0.415601	2.190919
H	6.815418	-0.486097	-1.693007
H	6.905404	0.169222	0.695798
H	-5.080313	6.018463	0.380707
H	-4.857843	5.592511	2.085781
H	-3.830541	6.809751	1.335797

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	1.357568
O1	C6	1.417832
O2	C14	1.370634
O2	C9	1.377137
O3	C15	1.334241
O3	C18	1.435167
O4	C15	1.220332
N5	C15	1.343404
N5	H31	1.008330
N5	C7	1.443407
C6	H23	1.090329
C6	H24	1.094015
C6	C7	1.525961
C7	H25	1.090323
C7	H26	1.088961
C8	C11	1.393659
C8	C10	1.392195
C9	C12	1.385142
C9	C13	1.386728
C10	C12	1.388002
C10	H27	1.080751
C11	C13	1.384479
C11	H28	1.082706
C12	H29	1.082731
C13	H30	1.082563
C14	C17	1.388805
C14	C16	1.390136
C16	H32	1.082365
C16	C19	1.387854
C17	H33	1.082684
C17	C20	1.387464
C18	H35	1.091810
C18	C22	1.507073
C18	H34	1.091676
C19	C21	1.388415
C19	H36	1.082172
C20	H37	1.082110
C20	C21	1.388313
C21	H38	1.081686
C22	H41	1.089729
C22	H40	1.090103
C22	H39	1.090039

Solvation input


CPCM Dielectric	-0.03550386Eh
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	-1015.01920620	Eh
Nuclear Repulsion	1664.38239430	Eh
Electronic Energy	-2679.40160050	Eh
One Electron Energy	-4687.44098792	Eh
Two Electron Energy	2008.03938742	Eh
Potential Energy	-2025.62767490	Eh
Kinetic Energy	1010.60846869	Eh
Virial Ratio	2.00436444
Dispersion correction	-0.016485354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.47042	7.67973	-1.79069
y	15.72470	-14.68861	1.03609
z	4.94306	-4.15982	0.78325
μ [Debye]			5.62279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.0192062	Eh
Final Single Point Energy	-1015.03569156
CPCM Dielectric	-0.03550386	Eh
Nuclear Repulsion	1664.3823943	Eh
Dispersion correction	-0.016485354	Eh

Report data

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