Fenoxycarb_CONF12_octanol

Title:	Fenoxycarb_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351408
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_CONF12_octanol
O	-3.122705	-2.034418	-0.276906
O	2.123734	-1.311222	1.243227
O	-0.965940	1.995409	-0.628847
O	-2.997434	2.129570	0.348159
N	-2.594074	0.686921	-1.353329
C	-4.051395	-0.962655	-0.183107
C	-3.882930	0.036848	-1.314998
C	-1.842859	-1.819515	0.128617
C	0.819453	-1.475871	0.847196
C	-0.824409	-2.290963	-0.695161
C	-1.517997	-1.203215	1.332363
C	0.502745	-2.129665	-0.335749
C	-0.187284	-1.021762	1.681749
C	2.985425	-0.623386	0.439704
C	-2.244404	1.638919	-0.471197
C	2.569196	0.317972	-0.495737
C	4.339272	-0.882780	0.621979
C	-0.464729	3.077673	0.165474
C	3.521482	0.988996	-1.251565
C	5.276671	-0.199498	-0.136559
C	4.874921	0.735970	-1.081471
C	-0.056935	2.652675	1.556637
H	-5.041784	-1.413490	-0.259428
H	-4.000629	-0.465582	0.788217
H	-4.018386	-0.466616	-2.272002
H	-4.678043	0.781149	-1.236734
H	-1.074837	-2.784931	-1.625860
H	-2.287117	-0.852516	2.007881
H	1.285052	-2.501390	-0.986057
H	0.062368	-0.531693	2.614366
H	-1.880170	0.297054	-1.948534
H	1.519226	0.537291	-0.641787
H	4.651617	-1.616352	1.354941
H	-1.193987	3.889163	0.199308
H	0.402118	3.439861	-0.386722
H	3.193506	1.719948	-1.979678
H	6.328853	-0.408564	0.008776
H	5.609077	1.261797	-1.677500
H	-0.899654	2.293225	2.145739
H	0.710063	1.878139	1.530596
H	0.365265	3.513986	2.076913

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	1.421246
O1	C8	1.359646
O2	C9	1.372989
O2	C14	1.364287
O3	C15	1.336566
O3	C18	1.432988
O4	C15	1.216198
N5	C7	1.444027
N5	C15	1.344145
N5	H31	1.007931
C6	C7	1.519396
C6	H24	1.092304
C6	H23	1.090847
C7	H26	1.091931
C7	H25	1.089808
C8	C11	1.390815
C8	C10	1.392162
C9	C13	1.384273
C9	C12	1.388204
C10	H27	1.083014
C10	C12	1.384389
C11	C13	1.387729
C11	H28	1.082063
C12	H29	1.083090
C13	H30	1.082713
C14	C16	1.390846
C14	C17	1.390472
C16	H32	1.082529
C16	C19	1.388668
C17	H33	1.083015
C17	C20	1.385991
C18	H34	1.091548
C18	H35	1.089736
C18	C22	1.510713
C19	C21	1.387354
C19	H36	1.082593
C20	H37	1.082552
C20	C21	1.389015
C21	H38	1.082003
C22	H41	1.091236
C22	H40	1.090353
C22	H39	1.089229

Solvation input


CPCM Dielectric	-0.02914574Eh
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	-1015.02370896	Eh
Nuclear Repulsion	1837.42967199	Eh
Electronic Energy	-2852.45338095	Eh
One Electron Energy	-5032.93029907	Eh
Two Electron Energy	2180.47691812	Eh
Potential Energy	-2025.67042069	Eh
Kinetic Energy	1010.64671173	Eh
Virial Ratio	2.00433089
Dispersion correction	-0.022711550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.04898	1.23871	0.18973
y	8.48507	-8.27433	0.21074
z	-0.35203	-0.80677	-1.15880
μ [Debye]			3.03233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02370896	Eh
Final Single Point Energy	-1015.04642051
CPCM Dielectric	-0.02914574	Eh
Nuclear Repulsion	1837.42967199	Eh
Dispersion correction	-0.022711550	Eh

Report data

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