Fenoxycarb_CONF78_octanol

Title:	Fenoxycarb_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351299
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_CONF78_octanol
O	-2.725826	-2.004151	-0.848778
O	2.135733	0.084081	0.683279
O	-1.973323	2.389070	0.027107
O	-3.660266	1.483379	1.225613
N	-3.285146	0.894380	-0.931354
C	-3.906725	-1.434307	-0.299347
C	-4.290302	-0.139580	-0.996217
C	-1.528181	-1.503169	-0.438072
C	0.962828	-0.500002	0.279932
C	-0.600763	-1.155114	-1.414937
C	-1.189424	-1.368629	0.903574
C	0.640255	-0.651688	-1.062132
C	0.056079	-0.871852	1.258861
C	3.323727	-0.317541	0.144219
C	-3.019868	1.576534	0.195918
C	4.314760	0.648965	0.024853
C	3.572879	-1.633510	-0.227550
C	-1.602930	3.252915	1.108226
C	5.561082	0.293896	-0.468870
C	4.822543	-1.971309	-0.727561
C	5.820753	-1.014808	-0.852801
C	-0.713373	2.572901	2.122402
H	-4.701271	-2.165318	-0.455199
H	-3.816366	-1.283222	0.778679
H	-4.483330	-0.333021	-2.050550
H	-5.227989	0.215990	-0.565467
H	-0.860010	-1.262137	-2.461000
H	-1.881358	-1.654819	1.684808
H	1.339672	-0.362758	-1.837105
H	0.315579	-0.763513	2.304292
H	-2.648857	0.986186	-1.706113
H	4.108811	1.670322	0.321031
H	2.808743	-2.393964	-0.126335
H	-2.492529	3.670742	1.582369
H	-1.069874	4.074465	0.630293
H	6.330550	1.050038	-0.559004
H	5.014314	-2.996747	-1.016208
H	6.791869	-1.287159	-1.244439
H	-1.221526	1.757761	2.636981
H	0.195322	2.184838	1.661826
H	-0.414576	3.303638	2.875407

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	1.361623
O1	C6	1.421661
O2	C9	1.370966
O2	C14	1.364997
O3	C15	1.335653
O3	C18	1.432563
O4	C15	1.216166
N5	H31	1.006749
N5	C15	1.344042
N5	C7	1.443475
C6	H24	1.092306
C6	C7	1.519565
C6	H23	1.090858
C7	H26	1.091436
C7	H25	1.089173
C8	C11	1.390277
C8	C10	1.391227
C9	C13	1.385196
C9	C12	1.388596
C10	C12	1.384931
C10	H27	1.083010
C11	H28	1.082129
C11	C13	1.387189
C12	H29	1.083166
C13	H30	1.082591
C14	C16	1.389435
C14	C17	1.389987
C16	C19	1.386779
C16	H32	1.083193
C17	C20	1.387724
C17	H33	1.082792
C18	C22	1.510723
C18	H35	1.089731
C18	H34	1.091227
C19	H36	1.082569
C19	C21	1.388358
C20	H37	1.082412
C20	C21	1.388165
C21	H38	1.081953
C22	H41	1.090996
C22	H40	1.090160
C22	H39	1.089708

Solvation input


CPCM Dielectric	-0.02975740Eh
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	-1015.02352905	Eh
Nuclear Repulsion	1796.88512150	Eh
Electronic Energy	-2811.90865055	Eh
One Electron Energy	-4952.29954443	Eh
Two Electron Energy	2140.39089388	Eh
Potential Energy	-2025.67969178	Eh
Kinetic Energy	1010.65616273	Eh
Virial Ratio	2.00432132
Dispersion correction	-0.021114756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.86306	2.11915	0.25608
y	4.31676	-4.25111	0.06565
z	2.22895	-3.29777	-1.06882
μ [Debye]			2.79860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02352905	Eh
Final Single Point Energy	-1015.0446438
CPCM Dielectric	-0.0297574	Eh
Nuclear Repulsion	1796.8851215	Eh
Dispersion correction	-0.021114756	Eh

Report data

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