Fenoxycarb_CONF238_octanol

Title:	Fenoxycarb_CONF238_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351363
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_CONF238_octanol
O	-2.054443	-0.756509	0.883195
O	2.914717	-2.783799	-0.352481
O	-3.768150	3.498175	0.517418
O	-5.215001	1.928980	-0.207769
N	-2.972626	1.688313	-0.472087
C	-3.139658	-0.742165	-0.028479
C	-3.029191	0.371097	-1.056974
C	-0.853839	-1.242959	0.497465
C	1.692427	-2.225775	-0.069888
C	-0.598501	-1.873192	-0.716472
C	0.183779	-1.108933	1.422790
C	0.675764	-2.354145	-0.996512
C	1.445355	-1.600607	1.147078
C	4.034841	-2.005932	-0.354196
C	-4.077384	2.334844	-0.059746
C	4.012421	-0.634373	-0.581068
C	5.242555	-2.665656	-0.153745
C	-4.851161	4.330726	0.948553
C	5.209443	0.070401	-0.594957
C	6.428754	-1.949410	-0.181503
C	6.420253	-0.577046	-0.397114
C	-4.258168	5.594674	1.518702
H	-3.259439	-1.707637	-0.529984
H	-4.027798	-0.591511	0.585858
H	-2.140402	0.247478	-1.675676
H	-3.884769	0.298932	-1.730035
H	-1.366951	-2.003811	-1.465891
H	-0.008567	-0.623919	2.371947
H	0.865349	-2.841526	-1.944786
H	2.232112	-1.499717	1.884869
H	-2.069869	2.075602	-0.245957
H	3.079962	-0.111094	-0.750399
H	5.248130	-3.734765	0.019568
H	-5.446582	3.810586	1.702913
H	-5.504875	4.561007	0.103905
H	5.188253	1.138502	-0.770520
H	7.364947	-2.468985	-0.021187
H	7.347175	-0.018875	-0.408675
H	-5.064793	6.251777	1.845223
H	-3.625215	5.392329	2.383815
H	-3.669669	6.135303	0.776057

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	1.351618
O1	C6	1.417408
O2	C14	1.363729
O2	C9	1.373041
O3	C18	1.432456
O3	C15	1.334947
O4	C15	1.216885
N5	H31	1.008017
N5	C7	1.442342
N5	C15	1.344811
C6	H24	1.090367
C6	C7	1.519657
C6	H23	1.094528
C7	H25	1.089963
C7	H26	1.090978
C8	C11	1.396725
C8	C10	1.391414
C9	C13	1.390283
C9	C12	1.381562
C10	C12	1.390500
C10	H27	1.081298
C11	C13	1.381787
C11	H28	1.083113
C12	H29	1.082916
C13	H30	1.083282
C14	C17	1.390679
C14	C16	1.390377
C16	H32	1.082577
C16	C19	1.389158
C17	C20	1.385946
C17	H33	1.083080
C18	C22	1.508070
C18	H34	1.092763
C18	H35	1.092612
C19	H36	1.082641
C19	C21	1.387224
C20	H37	1.082643
C20	C21	1.389224
C21	H38	1.082069
C22	H40	1.090868
C22	H39	1.090433
C22	H41	1.090932

Solvation input


CPCM Dielectric	-0.03120268Eh
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	-1015.02732319	Eh
Nuclear Repulsion	1654.66920204	Eh
Electronic Energy	-2669.69652523	Eh
One Electron Energy	-4667.12221237	Eh
Two Electron Energy	1997.42568715	Eh
Potential Energy	-2025.65325594	Eh
Kinetic Energy	1010.62593275	Eh
Virial Ratio	2.00435511
Dispersion correction	-0.016240865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.99487	8.65487	0.66000
y	13.88671	-13.04269	0.84402
z	1.23072	-1.50373	-0.27301
μ [Debye]			2.81038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02732319	Eh
Final Single Point Energy	-1015.04356405
CPCM Dielectric	-0.03120268	Eh
Nuclear Repulsion	1654.66920204	Eh
Dispersion correction	-0.016240865	Eh

Report data

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