Fenoxycarb_CONF75_octanol

Title:	Fenoxycarb_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351302
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_CONF75_octanol
O	-3.193965	-1.756493	-0.206164
O	2.100379	-0.924097	-1.495149
O	-1.224440	1.899091	0.510560
O	-3.317193	1.774367	-0.304073
N	-2.680711	0.563143	1.512568
C	-3.642801	-1.687268	1.138884
C	-3.865843	-0.255040	1.596907
C	-1.871768	-1.577612	-0.467234
C	0.798412	-1.140659	-1.122306
C	-1.535903	-0.821225	-1.584979
C	-0.856891	-2.152399	0.294469
C	-0.205786	-0.594800	-1.906203
C	0.471726	-1.936432	-0.033152
C	3.018273	-0.513049	-0.572634
C	-2.475810	1.432062	0.503402
C	2.684906	0.212044	0.567257
C	4.346697	-0.818321	-0.846686
C	-0.906500	2.899946	-0.466299
C	3.692434	0.619557	1.431344
C	5.341218	-0.398678	0.023551
C	5.021438	0.316876	1.170183
C	0.571433	3.187148	-0.389225
H	-4.593982	-2.220337	1.174712
H	-2.964219	-2.205045	1.821302
H	-4.654173	0.210585	1.008750
H	-4.217451	-0.284670	2.630432
H	-2.318453	-0.387322	-2.194867
H	-1.080977	-2.780891	1.146087
H	0.046681	0.012988	-2.766447
H	1.246904	-2.394850	0.568577
H	-1.891131	0.306952	2.086186
H	1.655666	0.465295	0.788329
H	4.595912	-1.379818	-1.739044
H	-1.484727	3.805148	-0.263061
H	-1.172585	2.549606	-1.465516
H	3.427782	1.182714	2.317477
H	6.373266	-0.641421	-0.196009
H	5.799486	0.636619	1.850783
H	1.168434	2.322382	-0.680133
H	0.808235	3.997403	-1.079187
H	0.876791	3.502851	0.609224

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	1.419648
O1	C8	1.359544
O2	C14	1.364743
O2	C9	1.371506
O3	C15	1.335700
O3	C18	1.434242
O4	C15	1.215366
N5	C7	1.442593
N5	C15	1.347375
N5	H31	1.009013
C6	C7	1.520135
C6	H24	1.092822
C6	H23	1.090959
C7	H25	1.088209
C7	H26	1.092099
C8	C10	1.390784
C8	C11	1.393035
C9	C12	1.385955
C9	C13	1.387889
C10	C12	1.386962
C10	H27	1.082876
C11	H28	1.081883
C11	C13	1.385352
C12	H29	1.083128
C13	H30	1.083109
C14	C16	1.391490
C14	C17	1.390326
C16	H32	1.082748
C16	C19	1.388462
C17	H33	1.083370
C17	C20	1.386537
C18	H35	1.091776
C18	H34	1.093180
C18	C22	1.507551
C19	C21	1.387830
C19	H36	1.082783
C20	H37	1.082707
C20	C21	1.388899
C21	H38	1.082040
C22	H41	1.090785
C22	H40	1.090246
C22	H39	1.090348

Solvation input


CPCM Dielectric	-0.03344830Eh
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	-1015.02358763	Eh
Nuclear Repulsion	1835.31737496	Eh
Electronic Energy	-2850.34096259	Eh
One Electron Energy	-5028.91917379	Eh
Two Electron Energy	2178.57821121	Eh
Potential Energy	-2025.65910157	Eh
Kinetic Energy	1010.63551394	Eh
Virial Ratio	2.00434190
Dispersion correction	-0.022259915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.35976	-0.69898	0.66078
y	6.79136	-7.15476	-0.36340
z	5.55493	-3.50041	2.05452
μ [Debye]			5.56285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02358763	Eh
Final Single Point Energy	-1015.04584754
CPCM Dielectric	-0.0334483	Eh
Nuclear Repulsion	1835.31737496	Eh
Dispersion correction	-0.022259915	Eh

Report data

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