oxyfluorfen_CONF4_gas

Title:	oxyfluorfen_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362963
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H11ClF3NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
oxyfluorfen_CONF4_gas
Cl	-1.016429	1.517721	1.751802
F	-6.116178	-0.339465	0.186044
F	-5.500017	-2.335207	-0.328163
F	-5.245254	-1.607750	1.684721
O	-0.186748	0.931627	-1.027418
O	4.481358	1.524836	-0.711859
O	5.755181	-0.716582	-0.163959
O	4.833062	-1.673124	1.514902
N	4.804217	-0.971341	0.529603
C	0.999913	0.432826	-0.593024
C	3.385499	0.799971	-0.522274
C	-1.353879	0.347550	-0.650368
C	2.107869	1.214803	-0.884502
C	3.509803	-0.432763	0.145798
C	-3.812962	-0.739474	0.036960
C	1.123550	-0.775005	0.077255
C	2.388716	-1.184064	0.450109
C	-1.883654	0.563059	0.619329
C	-2.054408	-0.421294	-1.563722
C	-3.111225	0.023013	0.960876
C	-3.284665	-0.959318	-1.227240
C	4.436594	2.750849	-1.422887
C	-5.172556	-1.262837	0.396683
C	4.365579	2.552916	-2.923844
H	1.943118	2.156747	-1.387703
H	0.267324	-1.393426	0.305931
H	2.510559	-2.117783	0.979715
H	-1.633168	-0.583237	-2.546823
H	-3.505766	0.205782	1.950956
H	-3.817947	-1.552769	-1.956169
H	3.620707	3.384820	-1.060139
H	5.366760	3.251077	-1.156685
H	5.198696	1.943476	-3.271148
H	3.440156	2.074227	-3.242946
H	4.426230	3.520912	-3.422162

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	1.716378
F2	C23	1.336939
F3	C23	1.335144
F4	C23	1.335400
O5	C10	1.358553
O5	C12	1.358495
O6	C22	1.417982
O6	C11	1.327508
O7	N9	1.204269
O8	N9	1.210019
N9	C14	1.453575
C10	C16	1.386873
C10	C13	1.387088
C11	C14	1.407624
C11	C13	1.391270
C12	C19	1.384225
C12	C18	1.392565
C13	H25	1.080561
C14	C17	1.383436
C15	C23	1.500602
C15	C21	1.387671
C15	C20	1.388323
C16	C17	1.380940
C16	H26	1.080676
C17	H27	1.080352
C18	C20	1.383920
C19	C21	1.384277
C19	H28	1.081738
C20	H29	1.081354
C21	H30	1.080699
C22	H31	1.095069
C22	H32	1.089174
C22	C24	1.515616
C24	H35	1.090420
C24	H34	1.089668
C24	H33	1.089092

Total SCF energy

	Value	Units
Total Energy	-1693.64961520	Eh
Nuclear Repulsion	2188.65518909	Eh
Electronic Energy	-3882.30480429	Eh
One Electron Energy	-6676.89121483	Eh
Two Electron Energy	2794.58641054	Eh
Potential Energy	-3382.10181375	Eh
Kinetic Energy	1688.45219855	Eh
Virial Ratio	2.00307821
Dispersion correction	-0.016491586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.17827	-35.18877	-1.01050
y	12.04173	-10.95318	1.08855
z	-17.54360	16.25065	-1.29296
μ [Debye]			5.00534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.6496152	Eh
Final Single Point Energy	-1693.66610678
Nuclear Repulsion	2188.65518909	Eh
Dispersion correction	-0.016491586	Eh

Report data

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