Fenoxycarb_CONF91_octanol

Title:	Fenoxycarb_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351291
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_CONF91_octanol
O	-3.140528	-1.923618	0.062997
O	2.308376	-1.914286	0.852933
O	-1.337556	2.218897	-0.722516
O	-3.130089	2.339280	0.635610
N	-3.023023	0.827509	-1.054607
C	-4.045320	-0.893678	0.426747
C	-4.225124	0.114027	-0.695769
C	-1.811389	-1.816730	0.282254
C	0.952197	-1.845201	0.641176
C	-1.020164	-2.769309	-0.358980
C	-1.199758	-0.875856	1.109169
C	0.353165	-2.781462	-0.185899
C	0.176753	-0.895370	1.285413
C	3.114069	-0.916084	0.394356
C	-2.542503	1.833911	-0.302237
C	2.727774	-0.004513	-0.581190
C	4.393201	-0.860826	0.939508
C	-0.711021	3.302996	-0.025684
C	3.632064	0.963823	-1.000275
C	5.283082	0.109036	0.508007
C	4.907907	1.031097	-0.461305
C	0.672998	3.471799	-0.597814
H	-5.002177	-1.387051	0.605411
H	-3.762355	-0.407181	1.362090
H	-4.581673	-0.397556	-1.589722
H	-5.006669	0.817959	-0.405369
H	-1.487704	-3.504993	-1.001745
H	-1.767551	-0.124199	1.639835
H	0.955097	-3.526352	-0.691312
H	0.636792	-0.162869	1.937420
H	-2.422418	0.424372	-1.756848
H	1.739462	-0.038273	-1.021570
H	4.684710	-1.576937	1.697885
H	-0.657540	3.081794	1.042382
H	-1.298863	4.215058	-0.152040
H	3.327202	1.671391	-1.760973
H	6.274673	0.146693	0.940722
H	5.602891	1.791318	-0.792424
H	0.648637	3.688582	-1.666347
H	1.166423	4.307197	-0.100436
H	1.283469	2.583519	-0.434816

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	C6	1.418358
O1	C8	1.351336
O2	C9	1.374349
O2	C14	1.362293
O3	C15	1.332946
O3	C18	1.432966
O4	C15	1.216640
N5	C7	1.443214
N5	C15	1.345290
N5	H31	1.008161
C6	C7	1.519158
C6	H24	1.091611
C6	H23	1.091290
C7	H26	1.091176
C7	H25	1.089952
C8	C10	1.394498
C8	C11	1.393960
C9	C13	1.385111
C9	C12	1.385452
C10	H27	1.083038
C10	C12	1.384246
C11	C13	1.387885
C11	H28	1.081195
C12	H29	1.082878
C13	H30	1.083193
C14	C16	1.389919
C14	C17	1.391554
C16	H32	1.082513
C16	C19	1.389621
C17	C20	1.385176
C17	H33	1.083018
C18	H34	1.092042
C18	H35	1.092420
C18	C22	1.507095
C19	H36	1.082707
C19	C21	1.386647
C20	C21	1.389431
C20	H37	1.082549
C21	H38	1.081933
C22	H40	1.090295
C22	H41	1.090085
C22	H39	1.090574

Solvation input


CPCM Dielectric	-0.02947657Eh
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	-1015.02568301	Eh
Nuclear Repulsion	1795.37097102	Eh
Electronic Energy	-2810.39665403	Eh
One Electron Energy	-4948.58191124	Eh
Two Electron Energy	2138.18525721	Eh
Potential Energy	-2025.67284584	Eh
Kinetic Energy	1010.64716283	Eh
Virial Ratio	2.00433239
Dispersion correction	-0.020515907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14484	-0.24407	-0.09923
y	10.85344	-10.56138	0.29205
z	-2.77277	1.80322	-0.96955
μ [Debye]			2.58611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02568301	Eh
Final Single Point Energy	-1015.04619892
CPCM Dielectric	-0.02947657	Eh
Nuclear Repulsion	1795.37097102	Eh
Dispersion correction	-0.020515907	Eh

Report data

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