flamprop-m_CONF12_water

Title:	flamprop-m_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379392
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_CONF12_water
Cl	-2.460264	2.965087	1.923819
F	-3.598111	2.627138	-0.716951
O	2.551148	-1.745301	-0.504630
O	2.795075	-0.328804	2.086807
O	4.566824	0.367956	0.918503
N	1.198194	-0.002695	-0.084879
C	2.364957	0.861272	0.089673
C	-0.054156	0.640538	-0.251789
C	1.412779	-1.308749	-0.385602
C	2.978424	1.295044	-1.230223
C	0.240495	-2.216035	-0.523740
C	3.372730	0.250859	1.044750
C	-0.584875	1.368920	0.806040
C	-0.723515	0.587210	-1.467416
C	-1.780487	2.043228	0.639663
C	-1.933783	1.243057	-1.624066
C	-0.789199	-2.240749	0.413339
C	0.236390	-3.123506	-1.579724
C	-2.447795	1.970626	-0.572278
C	-1.818528	-3.160728	0.284763
C	-0.807752	-4.024709	-1.718007
C	-1.835178	-4.046335	-0.784519
H	2.009290	1.759013	0.605201
H	2.207241	1.741102	-1.858031
H	3.740615	2.054809	-1.066417
H	3.426703	0.466266	-1.774299
H	-0.068260	1.407512	1.756500
H	-0.304027	0.036143	-2.298284
H	-2.467190	1.204665	-2.564469
H	-0.786025	-1.561268	1.255530
H	1.039591	-3.115422	-2.305373
H	-2.609840	-3.184834	1.022046
H	-0.815188	-4.714682	-2.551278
H	-2.645882	-4.755516	-0.887760
H	3.469444	-0.670638	2.694771

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	1.720749
F2	C19	1.332353
O3	C9	1.225002
O4	C12	1.324982
O4	H35	0.970177
O5	C12	1.206445
N6	C9	1.357298
N6	C8	1.417741
N6	C7	1.462273
C7	C12	1.516701
C7	H23	1.094626
C7	C10	1.518758
C8	C13	1.389678
C8	C14	1.388753
C9	C11	1.488791
C10	H26	1.088047
C10	H24	1.089878
C10	H25	1.088582
C11	C18	1.392344
C11	C17	1.392479
C13	H27	1.082476
C13	C15	1.382700
C14	H28	1.081659
C14	C16	1.385432
C15	C19	1.385414
C16	C19	1.378341
C16	H29	1.081829
C17	C20	1.386510
C17	H30	1.082123
C18	H31	1.082480
C18	C21	1.386190
C20	H32	1.081823
C20	C22	1.388503
C21	H33	1.081877
C21	C22	1.388334
C22	H34	1.082052

Solvation input


CPCM Dielectric	-0.04597875Eh
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	-1458.15299027	Eh
Nuclear Repulsion	1936.39909704	Eh
Electronic Energy	-3394.55208732	Eh
One Electron Energy	-5845.98495272	Eh
Two Electron Energy	2451.43286540	Eh
Potential Energy	-2911.57907684	Eh
Kinetic Energy	1453.42608657	Eh
Virial Ratio	2.00325225
Dispersion correction	-0.019443503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.60287	-14.50702	-1.90415
y	-15.19068	15.30767	0.11699
z	-9.45290	9.24827	-0.20463
μ [Debye]			4.87691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.15299027	Eh
Final Single Point Energy	-1458.17243378
CPCM Dielectric	-0.04597875	Eh
Nuclear Repulsion	1936.39909704	Eh
Dispersion correction	-0.019443503	Eh

Report data

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