flamprop-m_CONF3_gas

Title:	flamprop-m_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379416
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_CONF3_gas
Cl	-2.700188	3.096254	-1.433526
F	-3.676700	2.135660	1.132634
O	2.520745	-1.840772	-0.253632
O	4.474217	0.704207	0.910439
O	2.667416	0.097821	2.067446
N	1.192647	-0.024219	-0.273091
C	2.383932	0.813155	-0.216370
C	-0.045718	0.545552	0.113872
C	1.399269	-1.382549	-0.297665
C	3.181690	0.819543	-1.515046
C	0.207183	-2.274485	-0.396331
C	3.172905	0.464569	1.044400
C	-0.676678	1.443585	-0.738024
C	-0.630454	0.222131	1.331630
C	-1.898466	1.993551	-0.388312
C	-1.862210	0.753291	1.672210
C	0.225555	-3.456007	0.338319
C	-0.868379	-2.010015	-1.238796
C	-2.490501	1.629891	0.811154
C	-0.837203	-4.341054	0.263063
C	-1.920187	-2.906667	-1.328886
C	-1.912851	-4.067329	-0.569126
H	2.024111	1.833284	-0.045707
H	2.515353	1.056136	-2.344143
H	3.955098	1.584655	-1.485617
H	3.654754	-0.137253	-1.715494
H	-0.228592	1.697408	-1.689989
H	-0.119707	-0.444728	2.011247
H	-2.336100	0.498928	2.610463
H	1.074795	-3.676576	0.971162
H	-0.887140	-1.111882	-1.840736
H	-0.822218	-5.249860	0.849731
H	-2.748091	-2.696182	-1.992534
H	-2.740842	-4.761046	-0.632116
H	4.908544	0.493637	1.748029

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	1.717901
F2	C19	1.328992
O3	C9	1.212277
O4	C12	1.329957
O4	H35	0.966714
O5	C12	1.198602
N6	C9	1.374175
N6	C7	1.457248
N6	C8	1.417013
C7	C12	1.527590
C7	H23	1.095107
C7	C10	1.524145
C8	C14	1.389047
C8	C13	1.389353
C9	C11	1.492097
C10	H25	1.088312
C10	H24	1.089671
C10	H26	1.086015
C11	C17	1.391417
C11	C18	1.391591
C13	H27	1.082333
C13	C15	1.384748
C14	H28	1.080483
C14	C16	1.383961
C15	C19	1.386172
C16	C19	1.380070
C16	H29	1.081476
C17	H30	1.081827
C17	C20	1.385073
C18	H31	1.081354
C18	C21	1.385064
C20	H32	1.081819
C20	C22	1.387257
C21	H33	1.081738
C21	C22	1.387237
C22	H34	1.082026

Total SCF energy

	Value	Units
Total Energy	-1458.13213398	Eh
Nuclear Repulsion	1940.72313889	Eh
Electronic Energy	-3398.85527286	Eh
One Electron Energy	-5854.96201292	Eh
Two Electron Energy	2456.10674006	Eh
Potential Energy	-2911.61865497	Eh
Kinetic Energy	1453.48652099	Eh
Virial Ratio	2.00319619
Dispersion correction	-0.019532077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.44315	-15.46723	-0.02407
y	-15.80653	15.91529	0.10877
z	-2.22060	2.15190	-0.06870
μ [Debye]			0.33267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.13213398	Eh
Final Single Point Energy	-1458.15166605
Nuclear Repulsion	1940.72313889	Eh
Dispersion correction	-0.019532077	Eh

Report data

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