flamprop-m_CONF30_water

Title:	flamprop-m_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379385
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_CONF30_water
Cl	-2.190523	2.216945	-2.121863
F	-3.435880	2.665715	0.461633
O	2.419667	-2.008232	0.132068
O	4.616201	0.801377	0.041575
O	2.842349	0.699025	-1.311236
N	1.266573	-0.193139	0.806741
C	2.532134	0.481095	1.081000
C	0.052689	0.545823	0.723467
C	1.342858	-1.460715	0.327105
C	2.357243	1.839918	1.749750
C	0.064246	-2.175704	0.052889
C	3.323309	0.654456	-0.205523
C	-0.407196	0.972003	-0.515734
C	-0.670656	0.838660	1.871703
C	-1.592165	1.682020	-0.599393
C	-1.851110	1.557856	1.789072
C	-0.162916	-2.667815	-1.228574
C	-0.856229	-2.423330	1.066735
C	-2.301107	1.974101	0.553846
C	-1.320478	-3.382067	-1.500282
C	-2.000370	-3.158751	0.795968
C	-2.237876	-3.631601	-0.488247
H	3.113870	-0.150003	1.755375
H	1.828446	1.735671	2.695423
H	3.337865	2.258094	1.970707
H	1.819518	2.549221	1.121983
H	0.149237	0.747300	-1.414894
H	-0.322045	0.496441	2.836102
H	-2.423796	1.789248	2.677206
H	0.554960	-2.480362	-2.017221
H	-0.676785	-2.059515	2.070296
H	-1.502714	-3.748648	-2.501923
H	-2.707883	-3.360556	1.589239
H	-3.136164	-4.196910	-0.699117
H	5.102447	0.970770	-0.781076

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	1.721073
F2	C19	1.332120
O3	C9	1.223655
O4	C12	1.324467
O4	H35	0.970507
O5	C12	1.206611
N6	C8	1.423557
N6	C7	1.459950
N6	C9	1.357431
C7	C12	1.520248
C7	H23	1.091551
C7	C10	1.524537
C8	C14	1.388318
C8	C13	1.388792
C9	C11	1.490387
C10	H26	1.089197
C10	H25	1.088721
C10	H24	1.088481
C11	C17	1.391375
C11	C18	1.391573
C13	C15	1.383934
C13	H27	1.081017
C14	H28	1.081068
C14	C16	1.384754
C15	C19	1.384872
C16	C19	1.378964
C16	H29	1.081801
C17	H30	1.082797
C17	C20	1.387058
C18	C21	1.386801
C18	H31	1.082449
C20	H32	1.082070
C20	C22	1.388561
C21	H33	1.081933
C21	C22	1.388958
C22	H34	1.082110

Solvation input


CPCM Dielectric	-0.04428479Eh
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	-1458.15232035	Eh
Nuclear Repulsion	1958.91993700	Eh
Electronic Energy	-3417.07225735	Eh
One Electron Energy	-5892.06521868	Eh
Two Electron Energy	2474.99296133	Eh
Potential Energy	-2911.57716174	Eh
Kinetic Energy	1453.42484139	Eh
Virial Ratio	2.00325265
Dispersion correction	-0.020136207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.30528	-11.58974	-0.28445
y	-10.95644	11.81483	0.85839
z	11.08014	-9.07713	2.00302
μ [Debye]			5.58607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.15232035	Eh
Final Single Point Energy	-1458.17245656
CPCM Dielectric	-0.04428479	Eh
Nuclear Repulsion	1958.919937	Eh
Dispersion correction	-0.020136207	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License