Fenoxycarb_CONF10_octanol

Title:	Fenoxycarb_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351419
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_CONF10_octanol
O	-3.231649	-1.407743	0.774557
O	2.196892	-2.004936	0.084884
O	-1.781432	2.436676	0.169363
O	-1.104968	0.984248	-1.411722
N	-3.256333	1.018809	-0.663329
C	-4.108106	-1.274690	-0.330590
C	-3.699485	-0.184956	-1.318832
C	-1.906279	-1.589332	0.555495
C	0.843621	-1.840692	0.247673
C	-1.037937	-1.012348	1.480251
C	-1.387556	-2.316618	-0.508569
C	0.330557	-1.143418	1.334545
C	-0.011904	-2.427959	-0.667205
C	2.995339	-0.900316	0.003132
C	-1.975055	1.434183	-0.690822
C	4.318482	-1.056939	0.399440
C	2.546340	0.322469	-0.483853
C	-0.447060	2.940663	0.302415
C	5.191845	0.016378	0.309807
C	3.431177	1.389906	-0.557176
C	4.753509	1.247187	-0.161239
C	-0.485447	4.081453	1.287295
H	-4.237446	-2.219284	-0.870076
H	-5.072342	-1.030068	0.116801
H	-2.908254	-0.523292	-1.983928
H	-4.567092	0.020121	-1.950979
H	-1.441377	-0.454525	2.316408
H	-2.037503	-2.790205	-1.233252
H	0.993559	-0.690894	2.062023
H	0.390267	-2.979216	-1.507959
H	-3.878728	1.451117	0.003327
H	4.658501	-2.014527	0.774152
H	1.522387	0.451608	-0.810009
H	-0.070734	3.278716	-0.665585
H	0.212558	2.146106	0.661410
H	6.221174	-0.111259	0.619850
H	3.075820	2.340914	-0.933730
H	5.436002	2.084748	-0.220825
H	0.525985	4.462517	1.430239
H	-1.103308	4.905545	0.928774
H	-0.860305	3.762879	2.260755

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	1.355569
O1	C6	1.416767
O2	C9	1.372887
O2	C14	1.365425
O3	C18	1.432569
O3	C15	1.335066
O4	C15	1.216219
N5	C7	1.440527
N5	H31	1.009305
N5	C15	1.347206
C6	C7	1.526798
C6	H24	1.090756
C6	H23	1.095460
C7	H26	1.092890
C7	H25	1.087598
C8	C10	1.393593
C8	C11	1.389335
C9	C13	1.383404
C9	C12	1.389502
C10	H27	1.083092
C10	C12	1.382456
C11	H28	1.082535
C11	C13	1.389237
C12	H29	1.083316
C13	H30	1.082817
C14	C16	1.390071
C14	C17	1.390668
C16	C19	1.386653
C16	H32	1.083050
C17	H33	1.082374
C17	C20	1.388429
C18	H35	1.093295
C18	H34	1.092211
C18	C22	1.507602
C19	C21	1.388853
C19	H36	1.082560
C20	H37	1.082815
C20	C21	1.387695
C21	H38	1.082061
C22	H41	1.090703
C22	H40	1.090604
C22	H39	1.090247

Solvation input


CPCM Dielectric	-0.03228394Eh
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	-1015.02360238	Eh
Nuclear Repulsion	1829.95306464	Eh
Electronic Energy	-2844.97666702	Eh
One Electron Energy	-5019.03682942	Eh
Two Electron Energy	2174.06016240	Eh
Potential Energy	-2025.66263193	Eh
Kinetic Energy	1010.63902954	Eh
Virial Ratio	2.00433842
Dispersion correction	-0.021691117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.07099	1.48895	-1.58204
y	11.42140	-10.54558	0.87582
z	0.92510	-0.67586	0.24924
μ [Debye]			4.63976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02360238	Eh
Final Single Point Energy	-1015.0452935
CPCM Dielectric	-0.03228394	Eh
Nuclear Repulsion	1829.95306464	Eh
Dispersion correction	-0.021691117	Eh

Report data

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