flamprop-m_CONF10_gas

Title:	flamprop-m_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379420
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_gas
Cl	-2.484473	2.714493	2.025579
F	-3.639609	2.529896	-0.634730
O	2.573606	-1.773951	-0.450897
O	4.409821	0.508592	1.307320
O	2.503585	-0.180455	2.238511
N	1.242491	0.019796	-0.216776
C	2.408305	0.844456	0.068979
C	-0.014143	0.653453	-0.336252
C	1.449918	-1.319978	-0.416956
C	3.296102	1.084051	-1.146248
C	0.257496	-2.201897	-0.587260
C	3.097226	0.300468	1.315110
C	-0.563200	1.290186	0.771413
C	-0.696399	0.661700	-1.545215
C	-1.784722	1.930801	0.667918
C	-1.928263	1.286941	-1.645319
C	-0.822522	-2.174522	0.289252
C	0.288262	-3.147871	-1.606672
C	-2.462427	1.920379	-0.542447
C	-1.870549	-3.066217	0.129141
C	-0.772071	-4.022683	-1.779126
C	-1.854032	-3.982368	-0.912091
H	2.017097	1.819704	0.377770
H	4.050965	1.837224	-0.926994
H	3.797339	0.178104	-1.473798
H	2.684257	1.462584	-1.965442
H	-0.046058	1.258495	1.722261
H	-0.270753	0.167778	-2.407924
H	-2.474174	1.293526	-2.578967
H	-0.841665	-1.474243	1.113099
H	1.146137	-3.197442	-2.264305
H	-2.701659	-3.045288	0.821212
H	-0.747850	-4.745482	-2.583782
H	-2.678447	-4.671189	-1.041127
H	4.774868	0.169869	2.135692

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	1.716703
F2	C19	1.328828
O3	C9	1.212402
O4	C12	1.329015
O4	H35	0.966536
O5	C12	1.198485
N6	C9	1.370435
N6	C7	1.456311
N6	C8	1.412418
C7	C12	1.524263
C7	H23	1.095219
C7	C10	1.523931
C8	C13	1.390617
C8	C14	1.388212
C9	C11	1.492868
C10	H25	1.085941
C10	H24	1.088651
C10	H26	1.090285
C11	C18	1.391048
C11	C17	1.391209
C13	H27	1.082844
C13	C15	1.383190
C14	H28	1.081388
C14	C16	1.385076
C15	C19	1.387219
C16	C19	1.379457
C16	H29	1.081555
C17	C20	1.385322
C17	H30	1.081425
C18	H31	1.082076
C18	C21	1.385403
C20	H32	1.081732
C20	C22	1.387000
C21	H33	1.081895
C21	C22	1.387089
C22	H34	1.082028

Total SCF energy

	Value	Units
Total Energy	-1458.13166837	Eh
Nuclear Repulsion	1939.02757756	Eh
Electronic Energy	-3397.15924593	Eh
One Electron Energy	-5851.46960114	Eh
Two Electron Energy	2454.31035521	Eh
Potential Energy	-2911.62339608	Eh
Kinetic Energy	1453.49172771	Eh
Virial Ratio	2.00319227
Dispersion correction	-0.019522741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.11664	-15.17765	-0.06101
y	-14.18494	14.50517	0.32024
z	-10.89829	10.10793	-0.79036
μ [Debye]			2.17311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.13166837	Eh
Final Single Point Energy	-1458.15119111
Nuclear Repulsion	1939.02757756	Eh
Dispersion correction	-0.019522741	Eh

Report data

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