Fenoxycarb_CONF186_gas

Title:	Fenoxycarb_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351479
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_CONF186_gas
O	-1.767982	-0.513083	-0.132829
O	3.600655	-0.705854	-1.308051
O	-4.842963	2.900281	-0.388625
O	-4.352738	2.473881	1.774050
N	-4.295761	0.839415	0.197119
C	-2.255714	-0.186391	1.149263
C	-3.769313	-0.173530	1.072404
C	-0.434954	-0.553595	-0.337250
C	2.280437	-0.690768	-0.950595
C	-0.015291	-0.892681	-1.621941
C	0.520647	-0.285309	0.637949
C	1.330864	-0.967677	-1.924249
C	1.872313	-0.347762	0.326782
C	4.485839	-1.479468	-0.623286
C	-4.482031	2.110912	0.629840
C	5.820519	-1.097965	-0.693889
C	4.121726	-2.619051	0.084600
C	-5.119535	4.266936	-0.090303
C	6.787414	-1.856607	-0.057214
C	5.102522	-3.364320	0.723192
C	6.435708	-2.991634	0.659781
C	-6.509429	4.466499	0.474423
H	-1.932636	-0.927474	1.891743
H	-1.894208	0.795721	1.474800
H	-4.128866	-1.146943	0.734094
H	-4.167718	-0.015902	2.073948
H	-0.756020	-1.102926	-2.382216
H	0.237693	-0.015300	1.645810
H	1.651094	-1.232335	-2.923413
H	2.605217	-0.124253	1.091534
H	-4.272196	0.672603	-0.794164
H	6.089384	-0.210043	-1.250872
H	3.086976	-2.930382	0.137430
H	-5.018245	4.781520	-1.045469
H	-4.365516	4.667602	0.588801
H	7.823971	-1.552499	-0.118217
H	4.814034	-4.250778	1.272729
H	7.192319	-3.579029	1.161384
H	-7.270361	4.064018	-0.193802
H	-6.615487	3.996277	1.450000
H	-6.704146	5.532706	0.595213

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	1.349219
O1	C6	1.410096
O2	C9	1.367837
O2	C14	1.360490
O3	C15	1.338150
O3	C18	1.425915
O4	C15	1.207344
N5	C15	1.355968
N5	C7	1.438516
N5	H31	1.005497
C6	C7	1.515604
C6	H23	1.097661
C6	H24	1.095995
C7	H26	1.089341
C7	H25	1.091451
C8	C11	1.391461
C8	C10	1.393387
C9	C13	1.384164
C9	C12	1.387937
C10	C12	1.381719
C10	H27	1.082082
C11	C13	1.388426
C11	H28	1.081088
C12	H29	1.082090
C13	H30	1.082566
C14	C16	1.389928
C14	C17	1.390083
C16	H32	1.082092
C16	C19	1.384117
C17	H33	1.081862
C17	C20	1.387511
C18	C22	1.513455
C18	H34	1.089678
C18	H35	1.090990
C19	H36	1.081967
C19	C21	1.387828
C20	C21	1.385749
C20	H37	1.082139
C21	H38	1.081249
C22	H41	1.090551
C22	H40	1.088167
C22	H39	1.089740

Total SCF energy

	Value	Units
Total Energy	-1015.00591115	Eh
Nuclear Repulsion	1639.46738503	Eh
Electronic Energy	-2654.47329618	Eh
One Electron Energy	-4636.33998578	Eh
Two Electron Energy	1981.86668960	Eh
Potential Energy	-2025.70504007	Eh
Kinetic Energy	1010.69912892	Eh
Virial Ratio	2.00426119
Dispersion correction	-0.015865122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.06531	12.66958	-0.39573
y	6.69155	-6.96013	-0.26857
z	5.02563	-5.16246	-0.13683
μ [Debye]			1.26441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00591115	Eh
Final Single Point Energy	-1015.02177627
Nuclear Repulsion	1639.46738503	Eh
Dispersion correction	-0.015865122	Eh

Report data

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