Fenoxycarb_CONF322_octanol

Title:	Fenoxycarb_CONF322_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351328
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_CONF322_octanol
O	-1.797138	-0.217269	-0.179249
O	3.677097	-0.055040	0.337091
O	-4.585408	2.768698	0.528684
O	-4.497338	0.690102	1.402659
N	-4.289666	1.060045	-0.832948
C	-2.439545	-0.459368	-1.415376
C	-3.929357	-0.281894	-1.215281
C	-0.448617	-0.215346	-0.131300
C	2.320293	-0.160038	0.160927
C	0.377626	-0.455151	-1.225687
C	0.126377	0.048255	1.111503
C	1.758419	-0.417453	-1.078413
C	1.501419	0.066830	1.258567
C	4.502793	-1.028799	-0.145692
C	-4.453012	1.440389	0.448077
C	4.140302	-2.370323	-0.189328
C	5.766934	-0.627352	-0.559517
C	-4.924042	3.335500	1.798974
C	5.052979	-3.304267	-0.660021
C	6.670919	-1.573674	-1.018659
C	6.317859	-2.914990	-1.078419
C	-6.401339	3.225645	2.099746
H	-2.084485	0.238979	-2.181904
H	-2.238972	-1.476742	-1.770303
H	-4.423593	-0.526260	-2.156715
H	-4.304223	-0.984121	-0.471560
H	-0.027143	-0.666952	-2.205852
H	-0.511599	0.233452	1.966895
H	2.384936	-0.590708	-1.944728
H	1.938485	0.268842	2.228532
H	-4.209613	1.780662	-1.534504
H	3.161569	-2.693535	0.141913
H	6.038839	0.420182	-0.518379
H	-4.630628	4.381575	1.717448
H	-4.322837	2.887316	2.591737
H	4.768001	-4.348077	-0.693361
H	7.654236	-1.254939	-1.340088
H	7.022391	-3.650177	-1.444246
H	-7.002085	3.689455	1.316474
H	-6.722766	2.190840	2.216566
H	-6.617467	3.745811	3.034107

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	1.349375
O1	C6	1.413969
O2	C9	1.372216
O2	C14	1.364940
O3	C15	1.337322
O3	C18	1.431633
O4	C15	1.214958
N5	C15	1.346242
N5	C7	1.441111
N5	H31	1.008899
C6	H23	1.096048
C6	H24	1.096017
C6	C7	1.513630
C7	H25	1.091000
C7	H26	1.089389
C8	C10	1.392073
C8	C11	1.394512
C9	C13	1.388106
C9	C12	1.384893
C10	C12	1.389136
C10	H27	1.081398
C11	C13	1.383009
C11	H28	1.083054
C12	H29	1.083071
C13	H30	1.082898
C14	C17	1.389411
C14	C16	1.390320
C16	H32	1.082638
C16	C19	1.388086
C17	H33	1.083029
C17	C20	1.386912
C18	C22	1.511601
C18	H35	1.091233
C18	H34	1.089500
C19	H36	1.082526
C19	C21	1.387990
C20	H37	1.082507
C20	C21	1.388291
C21	H38	1.081986
C22	H41	1.091015
C22	H40	1.089855
C22	H39	1.090656

Solvation input


CPCM Dielectric	-0.03490869Eh
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	-1015.02767802	Eh
Nuclear Repulsion	1659.70519941	Eh
Electronic Energy	-2674.73287744	Eh
One Electron Energy	-4678.16966862	Eh
Two Electron Energy	2003.43679118	Eh
Potential Energy	-2025.67326024	Eh
Kinetic Energy	1010.64558222	Eh
Virial Ratio	2.00433594
Dispersion correction	-0.016108055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.49609	13.05065	-0.44544
y	3.40571	-3.17009	0.23562
z	-0.87389	-1.14931	-2.02321
μ [Debye]			5.29969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02767802	Eh
Final Single Point Energy	-1015.04378608
CPCM Dielectric	-0.03490869	Eh
Nuclear Repulsion	1659.70519941	Eh
Dispersion correction	-0.016108055	Eh

Report data

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