Fenoxycarb_CONF210_octanol

Title:	Fenoxycarb_CONF210_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351383
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_CONF210_octanol
O	-1.803974	-0.602277	-0.036187
O	3.527047	-1.274566	1.145409
O	-5.198801	2.445704	1.062256
O	-4.946051	2.622298	-1.172959
N	-4.345838	0.740809	-0.046572
C	-2.264777	0.076253	-1.191647
C	-3.777498	0.033393	-1.166702
C	-0.476010	-0.730684	0.169992
C	2.221481	-1.111235	0.760796
C	-0.093053	-1.517318	1.255945
C	0.506504	-0.136443	-0.616407
C	1.244814	-1.712809	1.543838
C	1.850787	-0.320322	-0.314297
C	4.504026	-1.540622	0.231136
C	-4.832030	1.991740	-0.139766
C	4.282707	-2.268739	-0.932321
C	5.781011	-1.091554	0.547242
C	-5.770026	3.756045	1.144539
C	5.351252	-2.535039	-1.777990
C	6.839248	-1.374795	-0.302102
C	6.630643	-2.092838	-1.471998
C	-4.735975	4.856675	1.077964
H	-1.919293	1.115711	-1.203357
H	-1.899549	-0.414884	-2.100645
H	-4.150841	0.465466	-2.093494
H	-4.117652	-1.003621	-1.142500
H	-0.851049	-1.983933	1.872931
H	0.252157	0.484496	-1.464610
H	1.531365	-2.329370	2.386709
H	2.597779	0.166093	-0.929218
H	-4.266624	0.322900	0.867343
H	3.294958	-2.633500	-1.183773
H	5.940957	-0.529210	1.458938
H	-6.269954	3.769854	2.112441
H	-6.536602	3.886164	0.378324
H	5.176472	-3.100975	-2.684165
H	7.831321	-1.024322	-0.047539
H	7.456654	-2.306818	-2.137354
H	-4.246488	4.910399	0.106601
H	-5.227931	5.814683	1.252959
H	-3.972119	4.732987	1.846624

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	1.349995
O1	C6	1.416979
O2	C9	1.370805
O2	C14	1.364247
O3	C15	1.336211
O3	C18	1.431804
O4	C15	1.215768
N5	C15	1.345324
N5	H31	1.008049
N5	C7	1.441575
C6	H23	1.095431
C6	H24	1.095849
C6	C7	1.513534
C7	H26	1.091645
C7	H25	1.088584
C8	C11	1.391718
C8	C10	1.394540
C9	C13	1.385201
C9	C12	1.388857
C10	C12	1.382385
C10	H27	1.083032
C11	C13	1.390028
C11	H28	1.081529
C12	H29	1.082908
C13	H30	1.082924
C14	C16	1.390241
C14	C17	1.390063
C16	C19	1.388474
C16	H32	1.082556
C17	C20	1.386173
C17	H33	1.083053
C18	C22	1.511648
C18	H34	1.089474
C18	H35	1.091630
C19	C21	1.387809
C19	H36	1.082582
C20	H37	1.082517
C20	C21	1.388437
C21	H38	1.082026
C22	H40	1.091065
C22	H41	1.090694
C22	H39	1.089050

Solvation input


CPCM Dielectric	-0.02898144Eh
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	-1015.02796514	Eh
Nuclear Repulsion	1634.03717054	Eh
Electronic Energy	-2649.06513568	Eh
One Electron Energy	-4626.10329226	Eh
Two Electron Energy	1977.03815658	Eh
Potential Energy	-2025.66264719	Eh
Kinetic Energy	1010.63468205	Eh
Virial Ratio	2.00434705
Dispersion correction	-0.015695602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.08080	9.02481	-0.05600
y	9.56555	-9.93275	-0.36719
z	-2.42732	2.42699	-0.00033
μ [Debye]			0.94412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02796514	Eh
Final Single Point Energy	-1015.04366075
CPCM Dielectric	-0.02898144	Eh
Nuclear Repulsion	1634.03717054	Eh
Dispersion correction	-0.015695602	Eh

Report data

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