Fenoxycarb_CONF339_water

Title:	Fenoxycarb_CONF339_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351182
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_CONF339_water
O	-1.844191	-0.987611	-0.404721
O	3.312670	-2.721009	0.452148
O	-4.912050	3.700007	0.243582
O	-4.470831	1.984141	1.638483
N	-4.213840	1.784316	-0.610107
C	-2.218598	0.375404	-0.311888
C	-3.711465	0.433050	-0.594239
C	-0.550914	-1.328279	-0.195405
C	2.054878	-2.220120	0.202162
C	0.449099	-0.430257	0.164841
C	-0.233740	-2.676314	-0.355046
C	1.747666	-0.880138	0.370166
C	1.063026	-3.118550	-0.165440
C	4.412646	-2.093934	-0.070320
C	-4.522714	2.452318	0.513987
C	5.584439	-2.171764	0.671865
C	4.398459	-1.450808	-1.302576
C	-5.294592	4.530296	1.349355
C	6.747111	-1.599669	0.177409
C	5.567843	-0.874345	-1.779026
C	6.744783	-0.942518	-1.045871
C	-5.709769	5.868569	0.792685
H	-2.004523	0.772927	0.685562
H	-1.671209	0.978929	-1.043719
H	-3.917800	-0.006076	-1.569445
H	-4.256917	-0.154438	0.144602
H	0.242031	0.622306	0.300898
H	-1.007977	-3.378672	-0.636771
H	2.510529	-0.170232	0.664038
H	1.301138	-4.166460	-0.296234
H	-4.222500	2.280782	-1.487436
H	5.583297	-2.680062	1.627846
H	3.492040	-1.396540	-1.891632
H	-4.454715	4.643094	2.037666
H	-6.120253	4.067885	1.893637
H	7.657522	-1.663230	0.758864
H	5.554288	-0.371270	-2.737039
H	7.651149	-0.490049	-1.425093
H	-4.892650	6.355210	0.259863
H	-6.561182	5.778518	0.117966
H	-6.004910	6.520011	1.614668

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	1.353674
O1	C6	1.416548
O2	C9	1.376744
O2	C14	1.369724
O3	C15	1.334702
O3	C18	1.434731
O4	C15	1.219169
N5	H31	1.008097
N5	C7	1.441719
N5	C15	1.343584
C6	H23	1.094879
C6	C7	1.520427
C6	H24	1.095196
C7	H25	1.089235
C7	H26	1.090205
C8	C10	1.391491
C8	C11	1.394017
C9	C13	1.387832
C9	C12	1.384975
C10	C12	1.389542
C10	H27	1.081331
C11	C13	1.383158
C11	H28	1.082644
C12	H29	1.082722
C13	H30	1.082552
C14	C17	1.390060
C14	C16	1.389243
C16	H32	1.082713
C16	C19	1.386934
C17	C20	1.388083
C17	H33	1.082371
C18	C22	1.507723
C18	H34	1.091737
C18	H35	1.091688
C19	H36	1.082117
C19	C21	1.388620
C20	C21	1.388291
C20	H37	1.082154
C21	H38	1.081682
C22	H41	1.089560
C22	H39	1.090139
C22	H40	1.090073

Solvation input


CPCM Dielectric	-0.03835307Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.02080205	Eh
Nuclear Repulsion	1613.56092224	Eh
Electronic Energy	-2628.58172429	Eh
One Electron Energy	-4585.32649192	Eh
Two Electron Energy	1956.74476763	Eh
Potential Energy	-2025.63182329	Eh
Kinetic Energy	1010.61102123	Eh
Virial Ratio	2.00436348
Dispersion correction	-0.015302826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.67394	10.49828	-0.17566
y	16.45615	-14.69247	1.76368
z	-1.03772	-0.58815	-1.62587
μ [Debye]			6.11347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02080205	Eh
Final Single Point Energy	-1015.03610488
CPCM Dielectric	-0.03835307	Eh
Nuclear Repulsion	1613.56092224	Eh
Dispersion correction	-0.015302826	Eh

Report data

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