Fenoxycarb_CONF32_water

Title:	Fenoxycarb_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351191
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_CONF32_water
O	-2.827075	-1.987566	0.340394
O	2.039967	0.183012	-1.082042
O	-1.771357	2.058901	-0.207664
O	-2.611217	1.223279	1.712463
N	-3.624480	0.862866	-0.296475
C	-4.030645	-1.588817	-0.300368
C	-4.502524	-0.208228	0.119892
C	-1.634711	-1.472403	-0.072421
C	0.861066	-0.428252	-0.722877
C	-1.333162	-1.150295	-1.391212
C	-0.664909	-1.292788	0.910277
C	-0.086923	-0.629830	-1.711611
C	0.577700	-0.772732	0.591796
C	3.219968	-0.262460	-0.544233
C	-2.660233	1.360534	0.502680
C	4.160582	0.698019	-0.200442
C	3.498631	-1.615494	-0.391055
C	-0.683633	2.688223	0.483955
C	5.392859	0.298890	0.297780
C	4.731057	-1.999167	0.117548
C	5.681685	-1.048363	0.465741
C	-1.073093	4.017318	1.086252
H	-3.952934	-1.655033	-1.388792
H	-4.782544	-2.316330	0.007398
H	-5.486770	-0.050760	-0.324152
H	-4.636162	-0.162705	1.198840
H	-2.053961	-1.287377	-2.185891
H	-0.892979	-1.542046	1.938725
H	0.136433	-0.369260	-2.738393
H	1.304440	-0.615771	1.378644
H	-3.474146	0.949701	-1.291653
H	3.929538	1.748394	-0.324628
H	2.769744	-2.366907	-0.666715
H	0.080006	2.825063	-0.280595
H	-0.273933	2.015592	1.238299
H	6.124939	1.049342	0.565190
H	4.948145	-3.052588	0.237073
H	6.640188	-1.355650	0.861773
H	-0.187118	4.483528	1.518846
H	-1.469153	4.696945	0.331442
H	-1.811894	3.910646	1.879974

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	C6	1.420619
O1	C8	1.362916
O2	C14	1.371162
O2	C9	1.375664
O3	C18	1.434408
O3	C15	1.335068
O4	C15	1.218530
N5	H31	1.010208
N5	C15	1.347625
N5	C7	1.446224
C6	H24	1.090572
C6	H23	1.093202
C6	C7	1.518326
C7	H25	1.091197
C7	H26	1.088145
C8	C11	1.392290
C8	C10	1.390646
C9	C12	1.384526
C9	C13	1.388282
C10	H27	1.081599
C10	C12	1.388039
C11	C13	1.384184
C11	H28	1.082521
C12	H29	1.082620
C13	H30	1.082551
C14	C16	1.387612
C14	C17	1.389898
C16	C19	1.387817
C16	H32	1.082632
C17	H33	1.082537
C17	C20	1.387356
C18	C22	1.510276
C18	H35	1.090560
C18	H34	1.089223
C19	H36	1.081955
C19	C21	1.388064
C20	H37	1.082178
C20	C21	1.388870
C21	H38	1.081663
C22	H41	1.089587
C22	H40	1.090181
C22	H39	1.090615

Solvation input


CPCM Dielectric	-0.04159638Eh
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	-1015.01658568	Eh
Nuclear Repulsion	1816.64109237	Eh
Electronic Energy	-2831.65767806	Eh
One Electron Energy	-4992.36500613	Eh
Two Electron Energy	2160.70732808	Eh
Potential Energy	-2025.65174854	Eh
Kinetic Energy	1010.63516286	Eh
Virial Ratio	2.00433532
Dispersion correction	-0.021584024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.05183	2.57854	-0.47328
y	6.39889	-6.49744	-0.09855
z	1.78953	-3.31392	-1.52439
μ [Debye]			4.06487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01658568	Eh
Final Single Point Energy	-1015.03816971
CPCM Dielectric	-0.04159638	Eh
Nuclear Repulsion	1816.64109237	Eh
Dispersion correction	-0.021584024	Eh

Report data

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