Fenoxycarb_CONF188_octanol

Title:	Fenoxycarb_CONF188_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351389
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_CONF188_octanol
O	-1.987220	-0.692559	0.124676
O	3.092015	-2.800406	0.122180
O	-4.093319	3.150418	1.353962
O	-4.030280	3.014563	-0.898866
N	-4.160859	1.158785	0.402752
C	-2.588832	-0.123146	-1.024018
C	-4.023829	0.205941	-0.671077
C	-0.724721	-1.159348	0.050222
C	1.852092	-2.210617	0.088882
C	0.056026	-1.143978	-1.102992
C	-0.197438	-1.697635	1.223663
C	1.338565	-1.676893	-1.080725
C	1.085475	-2.213691	1.245260
C	4.201153	-2.068409	-0.182045
C	-4.084516	2.486173	0.194961
C	4.254552	-0.683095	-0.079011
C	5.324857	-2.787805	-0.574702
C	-4.115703	4.581361	1.311482
C	5.440465	-0.025734	-0.378708
C	6.502143	-2.116766	-0.864006
C	6.567448	-0.732388	-0.772254
C	-5.502312	5.127913	1.065352
H	-2.049850	0.777800	-1.337254
H	-2.584852	-0.828287	-1.862561
H	-4.519967	0.583713	-1.564497
H	-4.549456	-0.705292	-0.383649
H	-0.314242	-0.732553	-2.032033
H	-0.800005	-1.708620	2.123436
H	1.929733	-1.673034	-1.988314
H	1.485939	-2.630033	2.161161
H	-4.093468	0.817441	1.349084
H	3.390341	-0.112215	0.235287
H	5.272621	-3.866862	-0.650470
H	-3.405894	4.952850	0.571451
H	-3.756142	4.888498	2.292515
H	5.477658	1.052988	-0.297127
H	7.372393	-2.683084	-1.170170
H	7.486463	-0.211137	-1.004943
H	-5.882940	4.860695	0.080167
H	-6.207878	4.774650	1.817498
H	-5.473309	6.216674	1.124728

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	1.348087
O1	C6	1.416215
O2	C9	1.373451
O2	C14	1.363290
O3	C15	1.335883
O3	C18	1.431748
O4	C15	1.215975
N5	C15	1.345721
N5	H31	1.008267
N5	C7	1.442150
C6	H23	1.095592
C6	H24	1.095625
C6	C7	1.513962
C7	H26	1.090525
C7	H25	1.089525
C8	C10	1.392733
C8	C11	1.394541
C9	C12	1.384396
C9	C13	1.387415
C10	C12	1.389029
C10	H27	1.081428
C11	C13	1.382984
C11	H28	1.082958
C12	H29	1.083149
C13	H30	1.082860
C14	C17	1.390835
C14	C16	1.390166
C16	C19	1.388644
C16	H32	1.082381
C17	C20	1.385638
C17	H33	1.082974
C18	H35	1.089056
C18	C22	1.510624
C18	H34	1.090632
C19	C21	1.387202
C19	H36	1.082442
C20	H37	1.082491
C20	C21	1.388951
C21	H38	1.081867
C22	H41	1.090765
C22	H39	1.089437
C22	H40	1.090111

Solvation input


CPCM Dielectric	-0.02935932Eh
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	-1015.02880538	Eh
Nuclear Repulsion	1642.49322991	Eh
Electronic Energy	-2657.52203529	Eh
One Electron Energy	-4643.13304961	Eh
Two Electron Energy	1985.61101432	Eh
Potential Energy	-2025.67851438	Eh
Kinetic Energy	1010.64970900	Eh
Virial Ratio	2.00433295
Dispersion correction	-0.015874248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.82830	10.36508	-0.46322
y	13.09087	-12.97243	0.11844
z	-0.35451	0.74555	0.39103
μ [Debye]			1.56997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02880538	Eh
Final Single Point Energy	-1015.04467963
CPCM Dielectric	-0.02935932	Eh
Nuclear Repulsion	1642.49322991	Eh
Dispersion correction	-0.015874248	Eh

Report data

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