Fenoxycarb_CONF220_octanol

Title:	Fenoxycarb_CONF220_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351377
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_CONF220_octanol
O	-1.982718	-0.767346	-0.034361
O	3.174590	-2.537314	-0.725202
O	-4.710631	3.018891	-0.773605
O	-4.705898	2.718952	1.462946
N	-4.213235	1.026853	0.025093
C	-2.473665	-0.270611	1.197427
C	-3.947047	0.013480	1.014274
C	-0.691473	-1.145384	-0.127669
C	1.928842	-2.009212	-0.507801
C	0.232539	-1.060550	0.909360
C	-0.287860	-1.660417	-1.358912
C	1.537914	-1.498903	0.718971
C	1.014610	-2.081264	-1.550225
C	4.297978	-1.884054	-0.311678
C	-4.549498	2.290531	0.335400
C	5.384435	-2.681291	0.027745
C	4.401693	-0.498154	-0.276804
C	-5.092743	4.391814	-0.634282
C	6.580615	-2.087967	0.400911
C	5.603789	0.080522	0.107733
C	6.696114	-0.705171	0.448700
C	-3.929014	5.292335	-0.291049
H	-2.347078	-1.010273	1.996093
H	-1.942141	0.641714	1.491177
H	-4.466328	-0.905082	0.732551
H	-4.359754	0.325449	1.972048
H	-0.040175	-0.669220	1.880143
H	-1.002232	-1.726951	-2.170197
H	2.236500	-1.443833	1.544820
H	1.317883	-2.481394	-2.509625
H	-4.096664	0.786035	-0.947762
H	5.290990	-3.759729	-0.005923
H	3.563923	0.130722	-0.550601
H	-5.899618	4.491381	0.094594
H	-5.500226	4.657761	-1.609279
H	7.424052	-2.713833	0.663109
H	5.683158	1.159879	0.133939
H	7.628914	-0.244477	0.745860
H	-4.263763	6.330638	-0.317415
H	-3.532049	5.099412	0.704956
H	-3.118979	5.189169	-1.014182

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	1.348678
O1	C6	1.416007
O2	C14	1.363727
O2	C9	1.370417
O3	C15	1.336549
O3	C18	1.431900
O4	C15	1.216292
N5	C15	1.343966
N5	C7	1.440923
N5	H31	1.008974
C6	C7	1.511657
C6	H23	1.095898
C6	H24	1.095967
C7	H26	1.088569
C7	H25	1.092143
C8	C10	1.391555
C8	C11	1.394318
C9	C12	1.384994
C9	C13	1.388402
C10	C12	1.390110
C10	H27	1.081634
C11	C13	1.382078
C11	H28	1.083022
C12	H29	1.083089
C13	H30	1.082833
C14	C16	1.389670
C14	C17	1.390213
C16	C19	1.386410
C16	H32	1.083002
C17	C20	1.388441
C17	H33	1.082732
C18	H35	1.089674
C18	C22	1.510964
C18	H34	1.091889
C19	H36	1.082517
C19	C21	1.388434
C20	C21	1.388073
C20	H37	1.082588
C21	H38	1.081970
C22	H39	1.091249
C22	H40	1.089416
C22	H41	1.090743

Solvation input


CPCM Dielectric	-0.02911839Eh
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	-1015.02802410	Eh
Nuclear Repulsion	1636.04856641	Eh
Electronic Energy	-2651.07659051	Eh
One Electron Energy	-4630.12194475	Eh
Two Electron Energy	1979.04535424	Eh
Potential Energy	-2025.67314469	Eh
Kinetic Energy	1010.64512059	Eh
Virial Ratio	2.00433674
Dispersion correction	-0.015645470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.26303	7.24557	-0.01746
y	12.98010	-12.84714	0.13296
z	2.46159	-2.74872	-0.28713
μ [Debye]			0.80550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.0280241	Eh
Final Single Point Energy	-1015.04366957
CPCM Dielectric	-0.02911839	Eh
Nuclear Repulsion	1636.04856641	Eh
Dispersion correction	-0.015645470	Eh

Report data

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