Fenoxycarb_CONF164_octanol

Title:	Fenoxycarb_CONF164_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351395
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_CONF164_octanol
O	-1.978275	-0.517049	-0.722305
O	3.027800	-2.731531	-0.117360
O	-3.877913	3.637600	0.321791
O	-5.188213	1.975366	1.105612
N	-2.936105	1.737027	0.935067
C	-3.011711	-0.638273	0.240681
C	-2.880069	0.364566	1.374299
C	-0.764993	-1.065685	-0.491595
C	1.796264	-2.138136	-0.243870
C	0.185270	-0.880908	-1.498648
C	-0.415615	-1.795303	0.640720
C	1.453249	-1.417017	-1.381978
C	0.866328	-2.321334	0.761360
C	4.158032	-1.970533	-0.180233
C	-4.092733	2.410747	0.806647
C	5.329420	-2.634526	-0.528287
C	4.183139	-0.613038	0.119083
C	-5.010122	4.490772	0.120632
C	6.525119	-1.935681	-0.581810
C	5.388289	0.074272	0.052831
C	6.562105	-0.576342	-0.298545
C	-5.749078	4.187555	-1.162457
H	-3.938290	-0.454825	-0.305112
H	-3.071596	-1.655245	0.640451
H	-3.678353	0.174514	2.092208
H	-1.942440	0.224274	1.913413
H	-0.081969	-0.321622	-2.386808
H	-1.114544	-1.969374	1.447141
H	2.169509	-1.275888	-2.182228
H	1.130179	-2.886211	1.646839
H	-2.087771	2.166787	0.600797
H	5.299707	-3.693407	-0.753558
H	3.281603	-0.086802	0.405467
H	-4.588778	5.494923	0.084951
H	-5.679370	4.446934	0.981760
H	7.432279	-2.458666	-0.856689
H	5.403043	1.131875	0.283480
H	7.495239	-0.031107	-0.350422
H	-5.085241	4.240709	-2.026100
H	-6.221844	3.206004	-1.147272
H	-6.535594	4.930473	-1.303522

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	1.351400
O1	C6	1.417754
O2	C14	1.364000
O2	C9	1.372881
O3	C15	1.336563
O3	C18	1.431875
O4	C15	1.216147
N5	H31	1.008018
N5	C7	1.442121
N5	C15	1.344685
C6	H23	1.090913
C6	H24	1.094365
C6	C7	1.519245
C7	H26	1.090630
C7	H25	1.090307
C8	C10	1.396889
C8	C11	1.391598
C9	C12	1.390310
C9	C13	1.381604
C10	C12	1.381592
C10	H27	1.083072
C11	C13	1.390914
C11	H28	1.081257
C12	H29	1.083211
C13	H30	1.082948
C14	C16	1.390747
C14	C17	1.390328
C16	C19	1.385982
C16	H32	1.082986
C17	C20	1.388946
C17	H33	1.082454
C18	H34	1.089552
C18	H35	1.091493
C18	C22	1.511395
C19	H36	1.082595
C19	C21	1.389032
C20	C21	1.387302
C20	H37	1.082562
C21	H38	1.081994
C22	H39	1.090589
C22	H41	1.091070
C22	H40	1.089578

Solvation input


CPCM Dielectric	-0.03047406Eh
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	-1015.02650792	Eh
Nuclear Repulsion	1653.43758006	Eh
Electronic Energy	-2668.46408798	Eh
One Electron Energy	-4664.68770197	Eh
Two Electron Energy	1996.22361399	Eh
Potential Energy	-2025.65470788	Eh
Kinetic Energy	1010.62819996	Eh
Virial Ratio	2.00435205
Dispersion correction	-0.016433385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.81142	11.39971	0.58828
y	10.78264	-10.04533	0.73731
z	-0.78410	0.87793	0.09384
μ [Debye]			2.40936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02650792	Eh
Final Single Point Energy	-1015.04294131
CPCM Dielectric	-0.03047406	Eh
Nuclear Repulsion	1653.43758006	Eh
Dispersion correction	-0.016433385	Eh

Report data

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