fenoxanil_CONF20_gas

Title:	fenoxanil_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400039
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl2N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fenoxanil_CONF20_gas
Cl	1.674333	-1.321799	-2.127497
Cl	3.942034	2.645252	0.698554
O	0.467101	-2.057391	0.360362
O	-2.438562	-0.690220	1.789683
N	-1.724279	-0.622058	-0.359979
N	-5.117174	-0.303413	-0.368690
C	-2.634844	0.400609	-0.846977
C	-2.351474	1.786556	-0.198889
C	-2.501538	0.423545	-2.373921
C	-3.336223	2.856133	-0.661265
C	-0.915637	2.239281	-0.436950
C	-1.698797	-1.074909	0.913818
C	-0.686497	-2.194435	1.174314
C	-4.019946	-0.007465	-0.539179
C	-1.300358	-3.547766	0.868706
C	1.234400	-0.958341	0.505010
C	1.919091	-0.509767	-0.625888
C	1.386289	-0.248767	1.690148
C	2.759455	0.586670	-0.572148
C	2.216363	0.859243	1.752893
C	2.904995	1.268796	0.625276
H	-2.492901	1.651587	0.875089
H	-1.089953	-1.024711	-1.031796
H	-2.753027	-0.549416	-2.795274
H	-3.171715	1.156502	-2.815148
H	-1.480662	0.671392	-2.665385
H	-3.183415	3.766142	-0.081202
H	-3.195410	3.120868	-1.710455
H	-4.374996	2.556796	-0.521473
H	-0.719565	2.455468	-1.488565
H	-0.726886	3.159490	0.115974
H	-0.183566	1.507851	-0.097327
H	-0.432806	-2.155447	2.238030
H	-2.193286	-3.689055	1.475221
H	-0.597858	-4.346625	1.102433
H	-1.582824	-3.632459	-0.180260
H	0.860687	-0.547908	2.586162
H	3.280867	0.912024	-1.461075
H	2.321841	1.398356	2.683461

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.724567
Cl2	C21	1.724949
O3	C16	1.348177
O3	C13	1.418481
O4	C12	1.209288
N5	H23	1.007887
N5	C7	1.453322
N5	C12	1.352140
N6	C14	1.149157
C7	C9	1.532924
C7	C8	1.556010
C7	C14	1.476405
C8	C10	1.525620
C8	H22	1.091626
C8	C11	1.524225
C9	H26	1.090214
C9	H25	1.086759
C9	H24	1.089696
C10	H27	1.089926
C10	H29	1.090043
C10	H28	1.091198
C11	H31	1.090017
C11	H32	1.089156
C11	H30	1.091364
C12	C13	1.531649
C13	H33	1.094244
C13	C15	1.517144
C15	H36	1.089628
C15	H34	1.088643
C15	H35	1.089179
C16	C17	1.396048
C16	C18	1.389647
C17	C19	1.382488
C18	H37	1.081011
C18	C20	1.385874
C19	H38	1.080702
C19	C21	1.385750
C20	C21	1.383282
C20	H39	1.080613

Total SCF energy

	Value	Units
Total Energy	-1762.88951002	Eh
Nuclear Repulsion	2044.53508992	Eh
Electronic Energy	-3807.42459994	Eh
One Electron Energy	-6480.47547479	Eh
Two Electron Energy	2673.05087485	Eh
Potential Energy	-3520.79164263	Eh
Kinetic Energy	1757.90213261	Eh
Virial Ratio	2.00283712
Dispersion correction	-0.024672230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.48485	27.97006	1.48521
y	3.36897	-3.30737	0.06160
z	-0.94563	0.42944	-0.51619
μ [Debye]			3.99967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.88951002	Eh
Final Single Point Energy	-1762.91418225
Nuclear Repulsion	2044.53508992	Eh
Dispersion correction	-0.024672230	Eh

Report data

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