flamprop-m_CONF16_water

Title:	flamprop-m_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379391
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_CONF16_water
Cl	-3.085082	2.204503	1.817015
F	-3.302799	2.538636	-1.053091
O	2.501460	-2.028373	0.183933
O	4.727239	0.552803	0.320117
O	3.251011	0.556601	-1.357054
N	1.251723	-0.177190	0.457295
C	2.452693	0.511332	0.924123
C	0.093391	0.548879	0.063952
C	1.408450	-1.481261	0.110234
C	2.197828	1.947824	1.363281
C	0.211175	-2.233853	-0.359087
C	3.500388	0.519948	-0.177000
C	-0.805227	0.984293	1.028634
C	-0.152368	0.801998	-1.279187
C	-1.947474	1.663512	0.645090
C	-1.302668	1.471429	-1.664297
C	0.305006	-2.933249	-1.558509
C	-0.955505	-2.308913	0.396948
C	-2.190409	1.896132	-0.698927
C	-0.773667	-3.675381	-2.015670
C	-2.023799	-3.069619	-0.053413
C	-1.938739	-3.745214	-1.263849
H	2.850308	-0.037569	1.779276
H	3.130983	2.378916	1.723067
H	1.826305	2.572235	0.551920
H	1.487294	1.980644	2.187063
H	-0.627584	0.777308	2.075072
H	0.546062	0.467620	-2.033376
H	-1.507636	1.665378	-2.708785
H	1.213181	-2.883939	-2.145666
H	-1.030068	-1.791914	1.344357
H	-0.701942	-4.202402	-2.957759
H	-2.924801	-3.132752	0.542111
H	-2.778151	-4.328813	-1.618509
H	5.380431	0.628494	-0.393678

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	1.720532
F2	C19	1.332537
O3	C9	1.224514
O4	H35	0.970511
O4	C12	1.324148
O5	C12	1.206673
N6	C8	1.422543
N6	C7	1.460931
N6	C9	1.358534
C7	C10	1.523590
C7	C12	1.519938
C7	H23	1.091181
C8	C13	1.388420
C8	C14	1.388701
C9	C11	1.490008
C10	H25	1.089140
C10	H24	1.089066
C10	H26	1.088371
C11	C17	1.391608
C11	C18	1.392252
C13	H27	1.081403
C13	C15	1.383175
C14	C16	1.385510
C14	H28	1.080932
C15	C19	1.385464
C16	C19	1.378548
C16	H29	1.081935
C17	H30	1.082574
C17	C20	1.386828
C18	C21	1.386633
C18	H31	1.081865
C20	H32	1.081863
C20	C22	1.388346
C21	H33	1.081868
C21	C22	1.388819
C22	H34	1.082120

Solvation input


CPCM Dielectric	-0.04288839Eh
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	-1458.15233921	Eh
Nuclear Repulsion	1950.26673869	Eh
Electronic Energy	-3408.41907790	Eh
One Electron Energy	-5874.48002684	Eh
Two Electron Energy	2466.06094894	Eh
Potential Energy	-2911.57933705	Eh
Kinetic Energy	1453.42699784	Eh
Virial Ratio	2.00325117
Dispersion correction	-0.020084353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.89828	-14.15166	-0.25337
y	-10.67869	11.50277	0.82408
z	-2.43656	2.82922	0.39266
μ [Debye]			2.40799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.15233921	Eh
Final Single Point Energy	-1458.17242356
CPCM Dielectric	-0.04288839	Eh
Nuclear Repulsion	1950.26673869	Eh
Dispersion correction	-0.020084353	Eh

Report data

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