fenoxanil_CONF40_gas

Title:	fenoxanil_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400026
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_CONF40_gas
Cl	1.576484	-2.402456	-1.742520
Cl	4.014434	2.291422	-0.805841
O	0.356855	-1.993167	0.795787
O	-1.909440	-0.100703	2.692794
N	-1.875132	-0.467933	0.449981
N	-1.073007	2.786539	0.794194
C	-2.549125	0.752217	0.026596
C	-2.564106	0.748973	-1.529344
C	-3.951178	0.870357	0.627368
C	-3.020873	2.075503	-2.124132
C	-3.403769	-0.397112	-2.089332
C	-1.502645	-0.710825	1.731233
C	-0.517369	-1.872784	1.901387
C	-1.730200	1.900231	0.471832
C	-1.259357	-3.189477	2.035386
C	1.196483	-0.974558	0.510151
C	1.869230	-1.053204	-0.711185
C	1.411045	0.139303	1.312815
C	2.743256	-0.061866	-1.113511
C	2.274459	1.146373	0.909033
C	2.940570	1.040755	-0.296567
H	-1.522182	0.597483	-1.838283
H	-1.372358	-0.962505	-0.271164
H	-4.465434	1.743407	0.228590
H	-4.532760	-0.018119	0.388135
H	-3.905301	0.968698	1.707463
H	-4.066921	2.284701	-1.897480
H	-2.421870	2.916112	-1.776476
H	-2.929664	2.037747	-3.209516
H	-4.467532	-0.238561	-1.910735
H	-3.264377	-0.459099	-3.168422
H	-3.140142	-1.369786	-1.673429
H	0.041309	-1.678902	2.823670
H	-1.944870	-3.140451	2.879841
H	-0.559392	-4.005039	2.210951
H	-1.834861	-3.416327	1.138201
H	0.900297	0.261833	2.257800
H	3.254420	-0.146674	-2.061852
H	2.409123	2.015227	1.536577

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	1.723320
Cl2	C21	1.725315
O3	C13	1.414606
O3	C16	1.350603
O4	C12	1.209269
N5	C7	1.456807
N5	C12	1.356226
N5	H23	1.008679
N6	C14	1.149505
C7	C8	1.556016
C7	C14	1.478786
C7	C9	1.529914
C8	H22	1.097268
C8	C10	1.523841
C8	C11	1.527132
C9	H26	1.085533
C9	H24	1.088898
C9	H25	1.088513
C10	H29	1.089864
C10	H27	1.090574
C10	H28	1.089171
C11	H31	1.089820
C11	H30	1.090242
C11	H32	1.090215
C12	C13	1.532929
C13	H33	1.095590
C13	C15	1.517294
C15	H35	1.088997
C15	H36	1.089774
C15	H34	1.088777
C16	C17	1.396580
C16	C18	1.389602
C17	C19	1.381499
C18	C20	1.386619
C18	H37	1.081145
C19	H38	1.080663
C19	C21	1.386399
C20	H39	1.080210
C20	C21	1.381423

Total SCF energy

	Value	Units
Total Energy	-1762.88915397	Eh
Nuclear Repulsion	2035.23181205	Eh
Electronic Energy	-3798.12096602	Eh
One Electron Energy	-6462.36867425	Eh
Two Electron Energy	2664.24770823	Eh
Potential Energy	-3520.79312139	Eh
Kinetic Energy	1757.90396742	Eh
Virial Ratio	2.00283587
Dispersion correction	-0.023376595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.32399	38.23993	-1.08406
y	-2.20472	0.92545	-1.27927
z	0.99725	-1.79439	-0.79714
μ [Debye]			4.71922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.88915397	Eh
Final Single Point Energy	-1762.91253056
Nuclear Repulsion	2035.23181205	Eh
Dispersion correction	-0.023376595	Eh

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