flamprop-m_CONF10_water

Title:	flamprop-m_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379393
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_CONF10_water
Cl	-2.510276	2.934013	1.836386
F	-3.499066	2.701544	-0.877732
O	2.553183	-1.797740	-0.409811
O	4.504998	0.438806	1.145463
O	2.742522	-0.379204	2.243316
N	1.205562	-0.035396	-0.054672
C	2.370734	0.811038	0.189550
C	-0.031069	0.622875	-0.269531
C	1.417619	-1.343964	-0.344528
C	3.097969	1.196340	-1.089981
C	0.238777	-2.232724	-0.541760
C	3.213833	0.196572	1.293060
C	-0.606631	1.331976	0.777866
C	-0.635942	0.609262	-1.519042
C	-1.777835	2.035178	0.565277
C	-1.821599	1.296082	-1.723927
C	-0.820925	-2.260009	0.361050
C	0.259042	-3.124749	-1.610854
C	-2.376157	2.011015	-0.684071
C	-1.855355	-3.166765	0.186289
C	-0.789688	-4.012272	-1.795610
C	-1.846623	-4.036724	-0.895757
H	1.990141	1.734740	0.636863
H	3.830142	1.977789	-0.896286
H	3.602072	0.356276	-1.561375
H	2.375520	1.603207	-1.797658
H	-0.140712	1.334529	1.754823
H	-0.183857	0.068066	-2.339146
H	-2.303541	1.293194	-2.692232
H	-0.836474	-1.593234	1.213183
H	1.085483	-3.116016	-2.309853
H	-2.669427	-3.194076	0.898176
H	-0.777637	-4.690331	-2.638523
H	-2.660035	-4.736613	-1.034923
H	4.999666	0.096151	1.907289

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	1.720492
F2	C19	1.332389
O3	C9	1.224614
O4	C12	1.321957
O4	H35	0.970818
O5	C12	1.206913
N6	C9	1.356958
N6	C8	1.417301
N6	C7	1.460726
C7	C12	1.518591
C7	H23	1.094607
C7	C10	1.521357
C8	C13	1.389653
C8	C14	1.388285
C9	C11	1.489451
C10	H25	1.087216
C10	H26	1.090083
C10	H24	1.088236
C11	C18	1.392509
C11	C17	1.392400
C13	H27	1.082373
C13	C15	1.382536
C14	H28	1.081594
C14	C16	1.385454
C15	C19	1.385440
C16	C19	1.378392
C16	H29	1.081615
C17	C20	1.386648
C17	H30	1.082110
C18	H31	1.082442
C18	C21	1.386242
C20	H32	1.081777
C20	C22	1.388427
C21	H33	1.081856
C21	C22	1.388324
C22	H34	1.082059

Solvation input


CPCM Dielectric	-0.04542508Eh
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	-1458.15225628	Eh
Nuclear Repulsion	1933.31306177	Eh
Electronic Energy	-3391.46531805	Eh
One Electron Energy	-5840.43910430	Eh
Two Electron Energy	2448.97378625	Eh
Potential Energy	-2911.58068467	Eh
Kinetic Energy	1453.42842839	Eh
Virial Ratio	2.00325013
Dispersion correction	-0.019366945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.46719	-14.78415	-0.31696
y	-14.69802	15.54739	0.84937
z	-9.95362	8.74342	-1.21020
μ [Debye]			3.84349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.15225628	Eh
Final Single Point Energy	-1458.17162323
CPCM Dielectric	-0.04542508	Eh
Nuclear Repulsion	1933.31306177	Eh
Dispersion correction	-0.019366945	Eh

Report data

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