flamprop-m_CONF25_water

Title:	flamprop-m_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379389
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H13ClFNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
flamprop-m_CONF25_water
Cl	-2.145150	1.832187	-2.313325
F	-3.163896	2.858301	0.201873
O	2.384623	-2.168219	0.225816
O	4.385852	1.455651	-0.226844
O	2.763370	0.504054	-1.423752
N	1.365928	-0.234940	0.813307
C	2.664554	0.404852	0.995081
C	0.206875	0.578346	0.660666
C	1.354324	-1.538854	0.416779
C	2.638273	1.573548	1.971931
C	0.029830	-2.199707	0.237489
C	3.251021	0.785697	-0.357408
C	-0.316369	0.800071	-0.608059
C	-0.417265	1.134459	1.770688
C	-1.461498	1.562972	-0.755910
C	-1.550382	1.915552	1.620211
C	-0.185355	-2.925383	-0.930737
C	-0.950930	-2.173952	1.225207
C	-2.065250	2.120786	0.357754
C	-1.385954	-3.590712	-1.125485
C	-2.141150	-2.859285	1.036067
C	-2.365588	-3.558636	-0.142299
H	3.336114	-0.348690	1.414325
H	2.213752	1.254895	2.921680
H	3.654741	1.904167	2.172933
H	2.071565	2.425999	1.601120
H	0.153885	0.367145	-1.479466
H	-0.035693	0.944864	2.763640
H	-2.041700	2.350393	2.480300
H	0.577939	-2.956144	-1.697954
H	-0.786412	-1.637812	2.150336
H	-1.554138	-4.137223	-2.043901
H	-2.895745	-2.845011	1.811258
H	-3.300589	-4.082393	-0.291299
H	4.754409	1.668376	-1.098914

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	C15	1.722033
F2	C19	1.332385
O3	C9	1.222327
O4	H35	0.970357
O4	C12	1.324283
O5	C12	1.205909
N6	C9	1.362924
N6	C7	1.459043
N6	C8	1.424127
C7	H23	1.092970
C7	C12	1.522568
C7	C10	1.523410
C8	C14	1.389590
C8	C13	1.390183
C9	C11	1.491025
C10	H26	1.088729
C10	H25	1.087620
C10	H24	1.088017
C11	C18	1.392171
C11	C17	1.391999
C13	C15	1.383907
C13	H27	1.080701
C14	H28	1.080508
C14	C16	1.384451
C15	C19	1.384168
C16	C19	1.378770
C16	H29	1.081773
C17	C20	1.386372
C17	H30	1.082675
C18	H31	1.081839
C18	C21	1.386391
C20	C22	1.388296
C20	H32	1.081872
C21	C22	1.388528
C21	H33	1.081914
C22	H34	1.082012

Solvation input


CPCM Dielectric	-0.04433802Eh
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	-1458.15126692	Eh
Nuclear Repulsion	1962.78833027	Eh
Electronic Energy	-3420.93959719	Eh
One Electron Energy	-5899.79125205	Eh
Two Electron Energy	2478.85165486	Eh
Potential Energy	-2911.57770233	Eh
Kinetic Energy	1453.42643540	Eh
Virial Ratio	2.00325082
Dispersion correction	-0.019989773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.43778	-11.56500	-0.12722
y	-10.25350	11.51046	1.25696
z	13.01367	-11.09219	1.92148
μ [Debye]			5.84515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.15126692	Eh
Final Single Point Energy	-1458.1712567
CPCM Dielectric	-0.04433802	Eh
Nuclear Repulsion	1962.78833027	Eh
Dispersion correction	-0.019989773	Eh

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