halauxifen_CONF15_gas

Title:	halauxifen_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377836
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9Cl2FN2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
halauxifen_CONF15_gas
Cl	-4.926018	-0.682365	-0.113290
Cl	5.325603	1.208559	-0.421624
F	1.615574	-2.053000	0.355263
O	4.208739	-1.459905	0.180825
O	-4.195602	1.766811	1.508426
O	-3.188000	2.995532	-0.064297
N	-1.284764	0.871904	0.118173
N	-2.960790	-2.796704	-0.823769
C	0.939199	0.136010	-0.229059
C	-0.508906	-0.163610	-0.187872
C	1.934490	-0.797735	0.022120
C	-1.034246	-1.407930	-0.498162
C	1.353415	1.438024	-0.516589
C	-2.417189	-1.606022	-0.478605
C	3.291435	-0.495646	-0.032913
C	-2.591981	0.703298	0.157066
C	2.689744	1.776730	-0.579083
C	-3.208920	-0.504725	-0.120760
C	3.654707	0.811418	-0.334061
C	-3.353069	1.952793	0.495826
C	4.645142	-1.583024	1.524784
H	-0.395732	-2.227057	-0.794502
H	0.596564	2.188609	-0.695010
H	2.987920	2.788297	-0.814740
H	-2.366490	-3.601841	-0.887348
H	-3.932858	-2.969286	-0.644231
H	3.826860	-1.863714	2.192979
H	5.100416	-0.659238	1.890555
H	5.395157	-2.370772	1.539766
H	-4.654996	2.599585	1.682307

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	C18	1.726278
Cl2	C19	1.719675
F3	C11	1.337304
O4	C15	1.347934
O4	C21	1.418391
O5	C20	1.330342
O5	H30	0.966845
O6	C20	1.195111
N7	C16	1.318619
N7	C10	1.329627
N8	H26	1.003461
N8	H25	1.002736
N8	C14	1.353648
C9	C13	1.396241
C9	C11	1.387651
C9	C10	1.479350
C10	C12	1.385855
C11	C15	1.391253
C12	C14	1.397195
C12	H22	1.080040
C13	H23	1.080757
C13	C17	1.380001
C14	C18	1.402764
C15	C19	1.389631
C16	C18	1.384601
C16	C20	1.501749
C17	H24	1.080607
C17	C19	1.386729
C21	H28	1.092906
C21	H27	1.093095
C21	H29	1.087793

Total SCF energy

	Value	Units
Total Energy	-1856.33907460	Eh
Nuclear Repulsion	1884.85940656	Eh
Electronic Energy	-3741.19848116	Eh
One Electron Energy	-6297.68618527	Eh
Two Electron Energy	2556.48770410	Eh
Potential Energy	-3707.76529212	Eh
Kinetic Energy	1851.42621752	Eh
Virial Ratio	2.00265355
Dispersion correction	-0.013687582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.95949	-4.57985	-0.62036
y	-4.53981	3.12280	-1.41701
z	3.69284	-3.09171	0.60112
μ [Debye]			4.21824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3390746	Eh
Final Single Point Energy	-1856.35276219
Nuclear Repulsion	1884.85940656	Eh
Dispersion correction	-0.013687582	Eh

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