fenoxanil_CONF26_gas

Title:	fenoxanil_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400035
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_CONF26_gas
Cl	1.314495	-2.508172	-1.809838
Cl	4.011325	2.079436	-1.081699
O	0.219634	-1.983351	0.761884
O	-1.843721	0.005187	2.787949
N	-1.972455	-0.388746	0.556048
N	-1.200707	2.909735	0.886896
C	-2.653604	0.836774	0.178707
C	-2.760576	0.893895	-1.371212
C	-4.030351	0.956626	0.840057
C	-3.710180	-0.162402	-1.928906
C	-1.401055	0.812381	-2.065878
C	-1.521932	-0.630494	1.810442
C	-0.566534	-1.822563	1.926881
C	-1.834057	1.994110	0.600161
C	-1.338323	-3.112504	2.131551
C	1.088804	-1.010156	0.416834
C	1.712992	-1.152104	-0.824095
C	1.379652	0.115004	1.178644
C	2.614145	-0.212896	-1.286006
C	2.274014	1.069014	0.717100
C	2.892858	0.898994	-0.506166
H	-3.184838	1.878174	-1.590224
H	-1.548795	-0.914682	-0.191612
H	-4.606691	0.050381	0.664858
H	-3.939185	1.100736	1.912550
H	-4.573958	1.804024	0.421906
H	-3.389153	-1.177205	-1.686754
H	-4.730572	-0.040713	-1.569623
H	-3.740774	-0.088562	-3.015959
H	-1.513029	1.081812	-3.116025
H	-0.664517	1.489007	-1.632318
H	-0.976426	-0.194775	-2.055327
H	0.065123	-1.636872	2.802575
H	-0.654166	-3.948371	2.269889
H	-1.982592	-3.331760	1.280290
H	-1.961024	-3.030318	3.020828
H	0.909673	0.287342	2.136912
H	3.085940	-0.346251	-2.249110
H	2.473487	1.945457	1.316479

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	1.723197
Cl2	C21	1.725007
O3	C13	1.414613
O3	C16	1.349676
O4	C12	1.209611
N5	H23	1.007518
N5	C12	1.354591
N5	C7	1.451981
N6	C14	1.149660
C7	C8	1.554656
C7	C14	1.479428
C7	C9	1.532051
C8	C11	1.528889
C8	H22	1.093970
C8	C10	1.525953
C9	H26	1.090157
C9	H25	1.085965
C9	H24	1.088183
C10	H27	1.091568
C10	H28	1.088619
C10	H29	1.089987
C11	H31	1.090085
C11	H32	1.093062
C11	H30	1.089927
C12	C13	1.532114
C13	H33	1.095587
C13	C15	1.517068
C15	H34	1.088982
C15	H36	1.088726
C15	H35	1.089863
C16	C17	1.396304
C16	C18	1.389580
C17	C19	1.381141
C18	C20	1.386738
C18	H37	1.081137
C19	C21	1.386409
C19	H38	1.080714
C20	H39	1.080369
C20	C21	1.381396

Total SCF energy

	Value	Units
Total Energy	-1762.89000806	Eh
Nuclear Repulsion	2056.09158364	Eh
Electronic Energy	-3818.98159171	Eh
One Electron Energy	-6503.98857719	Eh
Two Electron Energy	2685.00698548	Eh
Potential Energy	-3520.79704481	Eh
Kinetic Energy	1757.90703675	Eh
Virial Ratio	2.00283460
Dispersion correction	-0.024853020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.90062	34.83070	-1.06993
y	-3.20506	1.86984	-1.33521
z	2.95467	-3.72969	-0.77502
μ [Debye]			4.77438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.89000806	Eh
Final Single Point Energy	-1762.91486108
Nuclear Repulsion	2056.09158364	Eh
Dispersion correction	-0.024853020	Eh

Report data

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