oxyfluorfen_CONF19_gas

Title:	oxyfluorfen_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362967
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_CONF19_gas
Cl	-1.435081	-2.150592	-2.275870
F	-4.552008	2.026301	-0.008482
F	-5.610822	0.157974	-0.105356
F	-5.010070	0.960865	1.802581
O	0.304273	-1.854286	0.030607
O	3.057005	2.074420	-0.177243
O	5.360233	1.681475	1.031357
O	6.230066	-0.149766	0.342330
N	5.285235	0.559887	0.600421
C	1.492413	-1.206579	0.152791
C	2.859247	0.781005	0.045619
C	-0.862930	-1.179315	0.167482
C	1.619885	0.154122	-0.084307
C	3.963052	-0.011542	0.403832
C	-3.323209	0.081212	0.425083
C	2.589836	-1.987586	0.484937
C	3.820921	-1.376995	0.591712
C	-1.802817	-1.263238	-0.853843
C	-1.160837	-0.458973	1.315789
C	-3.033421	-0.641937	-0.721724
C	-2.383330	0.173072	1.443854
C	2.008131	2.913092	-0.634516
C	-4.631963	0.804774	0.531922
C	1.747116	2.772014	-2.120887
H	0.752186	0.723205	-0.385188
H	2.475761	-3.049071	0.651042
H	4.690610	-1.965899	0.844960
H	-0.433291	-0.402747	2.115048
H	-3.751445	-0.728868	-1.525489
H	-2.597925	0.724463	2.348390
H	1.096945	2.753224	-0.048775
H	2.353102	3.921377	-0.409700
H	1.393121	1.778952	-2.396520
H	0.986498	3.490974	-2.425899
H	2.650816	2.978482	-2.692761

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	1.716038
F2	C23	1.338117
F3	C23	1.335155
F4	C23	1.334880
O5	C12	1.355243
O5	C10	1.358724
O6	C11	1.327290
O6	C22	1.418663
O7	N9	1.203865
O8	N9	1.209514
N9	C14	1.453735
C10	C16	1.387310
C10	C13	1.387073
C11	C14	1.405287
C11	C13	1.394948
C12	C19	1.387894
C12	C18	1.390516
C13	H25	1.080410
C14	C17	1.385627
C15	C23	1.499264
C15	C21	1.389138
C15	C20	1.386394
C16	C17	1.378330
C16	H26	1.080442
C17	H27	1.080417
C18	C20	1.384867
C19	H28	1.082266
C19	C21	1.382162
C20	H29	1.081274
C21	H30	1.080865
C22	H31	1.094948
C22	H32	1.089122
C22	C24	1.515695
C24	H33	1.089706
C24	H35	1.089194
C24	H34	1.090172

Total SCF energy

	Value	Units
Total Energy	-1693.64897352	Eh
Nuclear Repulsion	2211.71669548	Eh
Electronic Energy	-3905.36566900	Eh
One Electron Energy	-6722.66023193	Eh
Two Electron Energy	2817.29456293	Eh
Potential Energy	-3382.11014666	Eh
Kinetic Energy	1688.46117314	Eh
Virial Ratio	2.00307250
Dispersion correction	-0.016678400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.93340	-26.32977	-1.39637
y	9.17245	-9.18749	-0.01504
z	-1.98494	1.86346	-0.12148
μ [Debye]			3.56289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.64897352	Eh
Final Single Point Energy	-1693.66565192
Nuclear Repulsion	2211.71669548	Eh
Dispersion correction	-0.016678400	Eh

Report data

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