Fenoxycarb_CONF66_water

Title:	Fenoxycarb_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351158
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_CONF66_water
O	-2.421388	-1.937472	-0.815700
O	2.490721	0.339557	0.242676
O	-2.792631	2.041206	1.487958
O	-4.162344	1.966190	-0.306696
N	-3.726925	0.114540	0.931493
C	-3.593839	-1.220928	-1.173511
C	-4.396075	-0.812581	0.048198
C	-1.245701	-1.302541	-0.576339
C	1.284133	-0.251910	-0.055376
C	-0.932867	-0.003748	-0.963672
C	-0.278224	-2.064141	0.080113
C	0.333205	0.510242	-0.709677
C	0.975808	-1.545916	0.345224
C	3.661719	-0.334343	0.020692
C	-3.596152	1.416216	0.622186
C	3.824048	-1.253136	-1.009667
C	4.725062	-0.017670	0.857305
C	-2.579437	3.448710	1.314089
C	5.060128	-1.860434	-1.186660
C	5.956262	-0.624545	0.660527
C	6.129981	-1.552884	-0.357520
C	-1.531954	3.751679	0.267317
H	-3.375718	-0.365437	-1.814489
H	-4.197883	-1.910711	-1.764200
H	-5.342739	-0.388564	-0.287910
H	-4.643697	-1.697659	0.632598
H	-1.643979	0.629943	-1.475412
H	-0.517432	-3.073377	0.390700
H	0.568868	1.520353	-1.019948
H	1.703122	-2.154531	0.867637
H	-3.118258	-0.266172	1.639821
H	3.004728	-1.497904	-1.673292
H	4.586036	0.701877	1.654330
H	-2.248011	3.795866	2.291413
H	-3.521916	3.950561	1.090313
H	5.184403	-2.577570	-1.987528
H	6.781127	-0.373305	1.314402
H	7.089771	-2.029739	-0.504185
H	-1.356900	4.827857	0.244586
H	-0.584173	3.266841	0.501811
H	-1.841935	3.446951	-0.731648

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	1.357450
O1	C6	1.419896
O2	C9	1.376417
O2	C14	1.369180
O3	C15	1.336346
O3	C18	1.434137
O4	C15	1.218961
N5	H31	1.008536
N5	C7	1.444827
N5	C15	1.344296
C6	H23	1.091006
C6	H24	1.090680
C6	C7	1.517532
C7	H25	1.090381
C7	H26	1.089130
C8	C10	1.390955
C8	C11	1.395341
C9	C12	1.383203
C9	C13	1.389243
C10	C12	1.389834
C10	H27	1.081260
C11	C13	1.382547
C11	H28	1.082701
C12	H29	1.082649
C13	H30	1.082734
C14	C17	1.389569
C14	C16	1.390026
C16	C19	1.388536
C16	H32	1.082402
C17	C20	1.386677
C17	H33	1.082740
C18	H34	1.088817
C18	H35	1.090961
C18	C22	1.511536
C19	C21	1.388037
C19	H36	1.082182
C20	H37	1.082163
C20	C21	1.388672
C21	H38	1.081711
C22	H39	1.090559
C22	H41	1.089440
C22	H40	1.090112

Solvation input


CPCM Dielectric	-0.03491387Eh
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	-1015.01809152	Eh
Nuclear Repulsion	1750.49748490	Eh
Electronic Energy	-2765.51557643	Eh
One Electron Energy	-4859.30603010	Eh
Two Electron Energy	2093.79045367	Eh
Potential Energy	-2025.63409684	Eh
Kinetic Energy	1010.61600532	Eh
Virial Ratio	2.00435584
Dispersion correction	-0.019619963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.37240	3.51823	0.14583
y	5.40253	-6.10178	-0.69925
z	-0.59694	1.12802	0.53107
μ [Debye]			2.26242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01809152	Eh
Final Single Point Energy	-1015.03771149
CPCM Dielectric	-0.03491387	Eh
Nuclear Repulsion	1750.4974849	Eh
Dispersion correction	-0.019619963	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License