Fenoxycarb_CONF235_octanol

Title:	Fenoxycarb_CONF235_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351365
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_CONF235_octanol
O	-1.570370	-0.448922	0.984561
O	3.305836	-1.048623	-1.502175
O	-4.682668	3.052233	0.682883
O	-5.714799	1.141205	0.088469
N	-3.488076	1.442676	-0.252758
C	-2.791150	-0.842528	0.378532
C	-3.221240	0.106660	-0.726726
C	-0.404411	-0.638567	0.325509
C	2.104070	-0.934126	-0.850139
C	0.714120	-0.004359	0.868810
C	-0.251783	-1.419119	-0.815801
C	1.958873	-0.144440	0.285138
C	1.003825	-1.570452	-1.392378
C	4.421075	-1.431557	-0.816185
C	-4.708288	1.818916	0.172024
C	4.377451	-2.226521	0.323533
C	5.641089	-1.019321	-1.339970
C	-5.932154	3.609278	1.109602
C	5.566256	-2.592034	0.940985
C	6.819324	-1.401721	-0.717695
C	6.789785	-2.182586	0.430398
C	-5.649613	4.952838	1.733277
H	-2.745014	-1.869330	0.003545
H	-3.529270	-0.830816	1.181704
H	-2.462600	0.166161	-1.508745
H	-4.116526	-0.296262	-1.199042
H	0.600339	0.610729	1.752969
H	-1.087800	-1.926933	-1.276689
H	2.811011	0.367637	0.715074
H	1.114545	-2.182265	-2.278949
H	-2.704053	2.048781	-0.065853
H	3.433945	-2.564828	0.732443
H	5.662260	-0.404790	-2.231626
H	-6.413170	2.947047	1.832654
H	-6.601945	3.714777	0.252730
H	5.528733	-3.208356	1.830228
H	7.765967	-1.077821	-1.130972
H	7.710662	-2.471215	0.919667
H	-6.590512	5.402440	2.051304
H	-5.011082	4.862424	2.612914
H	-5.176452	5.637447	1.028386

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	1.352692
O1	C6	1.418626
O2	C9	1.372043
O2	C14	1.364177
O3	C15	1.335179
O3	C18	1.433040
O4	C15	1.216280
N5	C15	1.345702
N5	C7	1.442493
N5	H31	1.008459
C6	H23	1.094105
C6	H24	1.090891
C6	C7	1.519056
C7	H25	1.091159
C7	H26	1.089479
C8	C10	1.395889
C8	C11	1.391095
C9	C12	1.390518
C9	C13	1.381837
C10	C12	1.381921
C10	H27	1.083059
C11	C13	1.389926
C11	H28	1.081303
C12	H29	1.083147
C13	H30	1.082858
C14	C16	1.390262
C14	C17	1.390224
C16	C19	1.388562
C16	H32	1.082526
C17	C20	1.386252
C17	H33	1.083119
C18	C22	1.507963
C18	H34	1.092122
C18	H35	1.092694
C19	C21	1.387577
C19	H36	1.082596
C20	H37	1.082517
C20	C21	1.388791
C21	H38	1.081991
C22	H40	1.090714
C22	H39	1.090217
C22	H41	1.090615

Solvation input


CPCM Dielectric	-0.03033950Eh
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	-1015.02693827	Eh
Nuclear Repulsion	1641.01784929	Eh
Electronic Energy	-2656.04478756	Eh
One Electron Energy	-4639.82776139	Eh
Two Electron Energy	1983.78297383	Eh
Potential Energy	-2025.66359947	Eh
Kinetic Energy	1010.63666120	Eh
Virial Ratio	2.00434407
Dispersion correction	-0.016141889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.11417	11.59948	0.48532
y	8.34758	-7.97634	0.37124
z	4.62292	-4.42010	0.20282
μ [Debye]			1.63643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02693827	Eh
Final Single Point Energy	-1015.04308016
CPCM Dielectric	-0.0303395	Eh
Nuclear Repulsion	1641.01784929	Eh
Dispersion correction	-0.016141889	Eh

Report data

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