flamprop-m_CONF5_water

Title:	flamprop-m_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379384
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_CONF5_water
Cl	-3.040792	1.244657	1.951048
F	-3.301114	3.000984	-0.336541
O	2.489689	-1.784809	0.078648
O	2.655477	0.528365	1.989221
O	4.647189	0.504342	0.979054
N	1.399984	0.128389	-0.367126
C	2.668571	0.854907	-0.351725
C	0.193636	0.871839	-0.354067
C	1.440423	-1.219347	-0.203655
C	3.499605	0.644144	-1.604593
C	0.187987	-2.000214	-0.398898
C	3.444023	0.577802	0.926107
C	-0.704640	0.719235	0.694890
C	-0.074788	1.774907	-1.375177
C	-1.890799	1.432862	0.685274
C	-1.248562	2.509481	-1.366641
C	-0.622700	-1.816862	-1.516079
C	-0.126680	-2.987618	0.530534
C	-2.154274	2.321443	-0.343845
C	-1.745321	-2.610435	-1.693976
C	-1.264664	-3.761607	0.361813
C	-2.074090	-3.575078	-0.750733
H	2.410231	1.916551	-0.297799
H	4.357226	1.314876	-1.605400
H	3.863892	-0.375897	-1.705290
H	2.899730	0.883845	-2.481275
H	-0.490109	0.044642	1.512773
H	0.625599	1.900593	-2.189902
H	-1.467545	3.213077	-2.158284
H	-0.376222	-1.068331	-2.257675
H	0.504866	-3.140060	1.396312
H	-2.366568	-2.472067	-2.568675
H	-1.517108	-4.513511	1.097477
H	-2.958554	-4.183867	-0.884554
H	3.185450	0.389455	2.791192

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	1.720491
F2	C19	1.333068
O3	C9	1.224909
O4	C12	1.324560
O4	H35	0.971249
O5	C12	1.206569
N6	C9	1.358216
N6	C8	1.417097
N6	C7	1.461978
C7	C12	1.520187
C7	H23	1.093954
C7	C10	1.518129
C8	C14	1.389334
C8	C13	1.389424
C9	C11	1.488781
C10	H24	1.088759
C10	H26	1.088980
C10	H25	1.087809
C11	C18	1.392058
C11	C17	1.392453
C13	C15	1.384315
C13	H27	1.081680
C14	H28	1.081719
C14	C16	1.384708
C15	C19	1.384948
C16	H29	1.081526
C16	C19	1.379052
C17	H30	1.082134
C17	C20	1.386248
C18	C21	1.386554
C18	H31	1.082433
C20	C22	1.388644
C20	H32	1.081754
C21	C22	1.388424
C21	H33	1.081799
C22	H34	1.082039

Solvation input


CPCM Dielectric	-0.04676237Eh
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	-1458.15275144	Eh
Nuclear Repulsion	1953.63538790	Eh
Electronic Energy	-3411.78813934	Eh
One Electron Energy	-5880.68533292	Eh
Two Electron Energy	2468.89719358	Eh
Potential Energy	-2911.57454203	Eh
Kinetic Energy	1453.42179060	Eh
Virial Ratio	2.00325505
Dispersion correction	-0.019783839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.15363	-16.67631	-1.52268
y	-10.47096	11.50781	1.03685
z	-11.52535	10.58364	-0.94171
μ [Debye]			5.25877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.15275144	Eh
Final Single Point Energy	-1458.17253528
CPCM Dielectric	-0.04676237	Eh
Nuclear Repulsion	1953.6353879	Eh
Dispersion correction	-0.019783839	Eh

Report data

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