fenoxanil_CONF46_gas

Title:	fenoxanil_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400024
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_CONF46_gas
Cl	1.753899	-2.723348	-1.572085
Cl	4.557277	1.802294	-0.865203
O	0.282435	-1.876104	0.711661
O	-1.829283	0.108139	2.710612
N	-1.943291	-0.312978	0.480729
N	-1.432074	3.017202	0.693652
C	-2.759261	0.829964	0.096952
C	-2.908929	0.792705	-1.451496
C	-4.111058	0.829981	0.814675
C	-3.566675	2.047404	-2.014424
C	-3.657937	-0.449995	-1.928607
C	-1.483188	-0.521698	1.737188
C	-0.500944	-1.689299	1.874073
C	-2.018706	2.058845	0.451180
C	-1.257617	-2.981742	2.120597
C	1.248277	-0.980056	0.418626
C	2.047603	-1.275049	-0.688294
C	1.488589	0.198287	1.114919
C	3.061153	-0.424834	-1.085727
C	2.503959	1.057663	0.720462
C	3.288295	0.741977	-0.372192
H	-1.888204	0.754824	-1.851499
H	-1.480215	-0.806194	-0.266823
H	-4.631820	-0.107189	0.624754
H	-3.983158	0.939483	1.887097
H	-4.731924	1.652425	0.463345
H	-3.561678	2.003241	-3.103364
H	-4.608091	2.135895	-1.702945
H	-3.045893	2.958689	-1.723283
H	-3.605386	-0.512316	-3.015400
H	-3.252383	-1.381635	-1.533817
H	-4.713727	-0.409485	-1.659717
H	0.134243	-1.469260	2.739106
H	-1.905382	-3.230379	1.280021
H	-1.875453	-2.881728	3.011394
H	-0.563107	-3.805893	2.276253
H	0.889317	0.484750	1.968293
H	3.668043	-0.674422	-1.944334
H	2.668346	1.974318	1.268398

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	1.721894
Cl2	C21	1.725586
O3	C13	1.414136
O3	C16	1.349675
O4	C12	1.209971
N5	C7	1.455819
N5	C12	1.354233
N5	H23	1.008234
N6	C14	1.149512
C7	C8	1.556111
C7	C14	1.477852
C7	C9	1.530517
C8	C10	1.524397
C8	H22	1.096958
C8	C11	1.527400
C9	H25	1.085559
C9	H26	1.088725
C9	H24	1.088830
C10	H27	1.089847
C10	H28	1.090595
C10	H29	1.089228
C11	H31	1.090085
C11	H30	1.089846
C11	H32	1.090246
C12	C13	1.531938
C13	H33	1.095519
C13	C15	1.517807
C15	H36	1.088943
C15	H34	1.089949
C15	H35	1.088689
C16	C17	1.396859
C16	C18	1.389628
C17	C19	1.381341
C18	C20	1.387480
C18	H37	1.081404
C19	H38	1.080655
C19	C21	1.386425
C20	H39	1.080515
C20	C21	1.381569

Total SCF energy

	Value	Units
Total Energy	-1762.89055262	Eh
Nuclear Repulsion	1997.62035497	Eh
Electronic Energy	-3760.51090758	Eh
One Electron Energy	-6387.02618248	Eh
Two Electron Energy	2626.51527490	Eh
Potential Energy	-3520.78896909	Eh
Kinetic Energy	1757.89841648	Eh
Virial Ratio	2.00283983
Dispersion correction	-0.022073178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.23341	42.06650	-1.16691
y	-0.02345	-1.34354	-1.36699
z	1.89955	-2.66758	-0.76802
μ [Debye]			4.96803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.89055262	Eh
Final Single Point Energy	-1762.91262579
Nuclear Repulsion	1997.62035497	Eh
Dispersion correction	-0.022073178	Eh

Report data

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