Fenoxycarb_CONF47_octanol

Title:	Fenoxycarb_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351312
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_CONF47_octanol
O	-3.032048	-2.084180	0.534037
O	2.150844	-1.286626	-1.158450
O	-1.229992	2.030499	0.023921
O	-3.343983	1.932106	-0.744905
N	-2.719050	0.828549	1.138572
C	-4.050105	-1.117757	0.319771
C	-3.936270	0.060887	1.273814
C	-1.777832	-1.852648	0.068993
C	0.860739	-1.473328	-0.727542
C	-0.727689	-2.331155	0.849552
C	-1.494417	-1.215112	-1.134789
C	0.585475	-2.153418	0.450986
C	-0.176157	-1.011665	-1.519244
C	3.036950	-0.645958	-0.341029
C	-2.498331	1.618229	0.070463
C	2.649257	0.303723	0.597908
C	4.380009	-0.958406	-0.513556
C	-0.865470	2.906704	-1.050070
C	3.620303	0.933523	1.364313
C	5.337516	-0.316552	0.256586
C	4.964362	0.628959	1.202442
C	0.618347	3.156849	-0.961777
H	-4.082813	-0.782682	-0.719109
H	-4.992147	-1.632242	0.514358
H	-4.803949	0.705967	1.124006
H	-3.983770	-0.293763	2.303386
H	-0.943620	-2.844099	1.778610
H	-2.282033	-0.851473	-1.781110
H	1.389836	-2.532912	1.069081
H	0.038628	-0.495181	-2.446565
H	-1.922272	0.547392	1.689248
H	1.606596	0.562307	0.733477
H	4.668894	-1.699855	-1.247906
H	-1.420632	3.843958	-0.967078
H	-1.118872	2.450708	-2.009522
H	3.316180	1.673157	2.093690
H	6.381860	-0.565899	0.119571
H	5.713466	1.122905	1.806945
H	0.906764	3.860110	-1.743351
H	0.901150	3.592346	-0.002731
H	1.192892	2.242708	-1.112764

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	1.419973
O1	C8	1.357546
O2	C14	1.365217
O2	C9	1.372920
O3	C15	1.334472
O3	C18	1.433202
O4	C15	1.215924
N5	C7	1.445413
N5	C15	1.346539
N5	H31	1.008538
C6	C7	1.520644
C6	H24	1.090872
C6	H23	1.092070
C7	H25	1.091530
C7	H26	1.089978
C8	C11	1.391354
C8	C10	1.393213
C9	C13	1.383863
C9	C12	1.388244
C10	H27	1.082999
C10	C12	1.383779
C11	C13	1.388166
C11	H28	1.081805
C12	H29	1.083076
C13	H30	1.082965
C14	C16	1.390612
C14	C17	1.389675
C16	H32	1.082768
C16	C19	1.388148
C17	H33	1.082807
C17	C20	1.386331
C18	H35	1.092105
C18	H34	1.092491
C18	C22	1.507342
C19	C21	1.387608
C19	H36	1.082377
C20	H37	1.082405
C20	C21	1.388481
C21	H38	1.081926
C22	H39	1.090238
C22	H40	1.090598
C22	H41	1.090208

Solvation input


CPCM Dielectric	-0.02944210Eh
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	-1015.02449988	Eh
Nuclear Repulsion	1823.29111286	Eh
Electronic Energy	-2838.31561274	Eh
One Electron Energy	-5004.48474334	Eh
Two Electron Energy	2166.16913060	Eh
Potential Energy	-2025.67422799	Eh
Kinetic Energy	1010.64972811	Eh
Virial Ratio	2.00432867
Dispersion correction	-0.021958495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33793	-0.03054	0.30739
y	9.05471	-8.79413	0.26058
z	1.22595	-0.14062	1.08534
μ [Debye]			2.94273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02449988	Eh
Final Single Point Energy	-1015.04645837
CPCM Dielectric	-0.0294421	Eh
Nuclear Repulsion	1823.29111286	Eh
Dispersion correction	-0.021958495	Eh

Report data

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