Fenoxycarb_CONF99_octanol

Title:	Fenoxycarb_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351286
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_CONF99_octanol
O	-2.673891	-2.021471	-0.511968
O	2.400543	-0.845019	1.281101
O	-2.093030	2.630438	-0.507766
O	-3.960763	1.970891	0.575616
N	-3.181802	0.852712	-1.237345
C	-3.853607	-1.307585	-0.180944
C	-4.155129	-0.210856	-1.187407
C	-1.459754	-1.652558	-0.045181
C	1.147923	-1.106779	0.787891
C	-0.377308	-2.356711	-0.575681
C	-1.219171	-0.677443	0.917747
C	0.915043	-2.095993	-0.160062
C	0.082258	-0.404063	1.320781
C	3.463512	-0.706577	0.437153
C	-3.142029	1.828375	-0.313234
C	3.352363	-0.181672	-0.845856
C	4.705528	-1.074133	0.941213
C	-1.905518	3.726480	0.395565
C	4.494835	-0.040397	-1.621763
C	5.838474	-0.916974	0.157719
C	5.740026	-0.406451	-1.129861
C	-1.228600	3.308469	1.680358
H	-4.663368	-2.038295	-0.221416
H	-3.829717	-0.921585	0.840316
H	-4.216705	-0.644252	-2.185675
H	-5.142597	0.196344	-0.963304
H	-0.555901	-3.126320	-1.316485
H	-2.019846	-0.115629	1.377827
H	1.733013	-2.669328	-0.578468
H	0.258356	0.359748	2.068019
H	-2.418214	0.774003	-1.890482
H	2.391691	0.119950	-1.243682
H	4.780248	-1.475443	1.944368
H	-2.855510	4.226060	0.592363
H	-1.274899	4.425485	-0.152802
H	4.404960	0.363869	-2.621975
H	6.802851	-1.203607	0.557305
H	6.624462	-0.294242	-1.742962
H	-1.848519	2.640784	2.277860
H	-0.272965	2.820571	1.485582
H	-1.028434	4.196983	2.281159

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	1.418076
O1	C8	1.352078
O2	C14	1.364301
O2	C9	1.371434
O3	C18	1.432646
O3	C15	1.334746
O4	C15	1.216836
N5	H31	1.007894
N5	C15	1.344426
N5	C7	1.442580
C6	H24	1.092034
C6	C7	1.518782
C6	H23	1.091461
C7	H25	1.090029
C7	H26	1.091388
C8	C11	1.391388
C8	C10	1.396048
C9	C12	1.389745
C9	C13	1.383265
C10	C12	1.382347
C10	H27	1.083044
C11	H28	1.080920
C11	C13	1.389565
C12	H29	1.082983
C13	H30	1.082951
C14	C16	1.390680
C14	C17	1.389884
C16	C19	1.388248
C16	H32	1.082650
C17	H33	1.083029
C17	C20	1.386408
C18	H34	1.091235
C18	C22	1.511173
C18	H35	1.089493
C19	C21	1.387971
C19	H36	1.082558
C20	H37	1.082520
C20	C21	1.388592
C21	H38	1.081994
C22	H41	1.091094
C22	H39	1.089546
C22	H40	1.090514

Solvation input


CPCM Dielectric	-0.02910604Eh
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	-1015.02482664	Eh
Nuclear Repulsion	1758.72005811	Eh
Electronic Energy	-2773.74488475	Eh
One Electron Energy	-4875.49513534	Eh
Two Electron Energy	2101.75025060	Eh
Potential Energy	-2025.66033329	Eh
Kinetic Energy	1010.63550665	Eh
Virial Ratio	2.00434313
Dispersion correction	-0.019507948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.04689	3.27061	0.22372
y	7.42790	-7.29709	0.13081
z	0.27284	-1.43166	-1.15882
μ [Debye]			3.01825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02482664	Eh
Final Single Point Energy	-1015.04433459
CPCM Dielectric	-0.02910604	Eh
Nuclear Repulsion	1758.72005811	Eh
Dispersion correction	-0.019507948	Eh

Report data

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