oxyfluorfen_CONF2_water

Title:	oxyfluorfen_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362932
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_CONF2_water
Cl	-0.363470	-0.491697	-2.309143
F	-4.721184	1.772746	-0.390912
F	-5.646124	-0.158883	-0.563119
F	-5.299627	0.697381	1.379813
O	0.153016	-2.151942	0.099044
O	2.880459	1.689600	0.965733
O	5.292229	1.436389	0.026841
O	6.095927	-0.532840	0.138032
N	5.156158	0.236245	0.116419
C	1.348676	-1.509172	0.149085
C	2.709878	0.434864	0.566775
C	-1.009869	-1.436225	0.137087
C	1.465567	-0.194646	0.562682
C	3.832701	-0.322721	0.172829
C	-3.433318	-0.107475	0.191222
C	2.457711	-2.259903	-0.227219
C	3.690582	-1.658458	-0.198208
C	-1.391163	-0.635507	-0.936289
C	-1.840401	-1.563000	1.234991
C	-2.601139	0.030413	-0.911727
C	-3.059492	-0.906744	1.261464
C	1.755315	2.516933	1.289564
C	-4.773483	0.555777	0.161530
C	1.018774	3.003598	0.062040
H	0.586026	0.343627	0.885556
H	2.347753	-3.285228	-0.550863
H	4.556188	-2.227059	-0.504336
H	-1.534811	-2.187121	2.063910
H	-2.884905	0.642849	-1.757223
H	-3.698917	-1.027862	2.124213
H	1.091092	2.005027	1.989655
H	2.192821	3.358758	1.822889
H	0.235982	3.694675	0.375865
H	1.688714	3.541398	-0.608600
H	0.541908	2.200072	-0.499546

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	1.720919
F2	C23	1.337513
F3	C23	1.340656
F4	C23	1.334576
O5	C12	1.366016
O5	C10	1.358404
O6	C22	1.433630
O6	C11	1.327640
O7	N9	1.211150
O8	N9	1.214547
N9	C14	1.437763
C10	C13	1.383006
C10	C16	1.391100
C11	C13	1.394493
C11	C14	1.410624
C12	C19	1.382479
C12	C18	1.392361
C13	H25	1.080545
C14	C17	1.393578
C15	C23	1.495603
C15	C20	1.388536
C15	C21	1.387081
C16	C17	1.372060
C16	H26	1.080799
C17	H27	1.079951
C18	C20	1.381338
C19	C21	1.384758
C19	H28	1.081674
C20	H29	1.081880
C21	H30	1.080680
C22	H32	1.088355
C22	H31	1.092414
C22	C24	1.512002
C24	H34	1.089865
C24	H35	1.090153
C24	H33	1.090338

Solvation input


CPCM Dielectric	-0.03413132Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1693.65767149	Eh
Nuclear Repulsion	2253.38223698	Eh
Electronic Energy	-3947.03990846	Eh
One Electron Energy	-6805.83496215	Eh
Two Electron Energy	2858.79505369	Eh
Potential Energy	-3382.08471095	Eh
Kinetic Energy	1688.42703946	Eh
Virial Ratio	2.00309793
Dispersion correction	-0.017915331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.05697	-22.94119	-2.88422
y	5.23063	-5.73672	-0.50609
z	7.81912	-6.85649	0.96263
μ [Debye]			7.83496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.65767149	Eh
Final Single Point Energy	-1693.67558682
CPCM Dielectric	-0.03413132	Eh
Nuclear Repulsion	2253.38223698	Eh
Dispersion correction	-0.017915331	Eh

Report data

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