flamprop-m_CONF27_gas

Title:	flamprop-m_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379417
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_CONF27_gas
Cl	-2.127009	2.082398	-2.259271
F	-3.291956	2.875247	0.283493
O	2.424154	-1.984552	0.267336
O	4.591480	0.773093	-0.190786
O	2.722572	0.621145	-1.398764
N	1.293116	-0.132304	0.872271
C	2.585668	0.524005	1.019747
C	0.115171	0.646247	0.712439
C	1.356750	-1.440417	0.447088
C	2.496541	1.913330	1.644187
C	0.074636	-2.167478	0.219114
C	3.276147	0.620405	-0.335767
C	-0.359753	0.952998	-0.556845
C	-0.567693	1.106445	1.831234
C	-1.516633	1.699753	-0.700679
C	-1.717028	1.864559	1.690967
C	-0.038682	-2.926748	-0.941043
C	-0.960141	-2.177988	1.147977
C	-2.185321	2.153316	0.425366
C	-1.191034	-3.654311	-1.188810
C	-2.101481	-2.926200	0.909913
C	-2.224338	-3.655476	-0.263457
H	3.207567	-0.100052	1.664304
H	2.045141	1.866139	2.633588
H	3.499854	2.318676	1.762199
H	1.918081	2.608151	1.037383
H	0.176718	0.615282	-1.432033
H	-0.205602	0.856834	2.819682
H	-2.258479	2.224926	2.555115
H	0.778224	-2.940488	-1.650390
H	-0.874077	-1.618549	2.069330
H	-1.278693	-4.228123	-2.101800
H	-2.897659	-2.937789	1.642222
H	-3.121817	-4.229496	-0.453149
H	4.990188	0.854513	-1.067182

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	1.717028
F2	C19	1.328892
O3	C9	1.211505
O4	C12	1.332079
O4	H35	0.966265
O5	C12	1.198503
N6	C9	1.376949
N6	C7	1.457114
N6	C8	1.421000
C7	C12	1.524294
C7	H23	1.091631
C7	C10	1.525809
C8	C14	1.389168
C8	C13	1.389507
C9	C11	1.491444
C10	H26	1.088854
C10	H25	1.088517
C10	H24	1.088533
C11	C17	1.391149
C11	C18	1.390561
C13	C15	1.384450
C13	H27	1.080651
C14	H28	1.081871
C14	C16	1.383973
C15	C19	1.385944
C16	C19	1.380009
C16	H29	1.081566
C17	H30	1.081988
C17	C20	1.385154
C18	C21	1.385335
C18	H31	1.081328
C20	H32	1.081894
C20	C22	1.387082
C21	H33	1.081809
C21	C22	1.386988
C22	H34	1.082105

Total SCF energy

	Value	Units
Total Energy	-1458.13260173	Eh
Nuclear Repulsion	1960.19210427	Eh
Electronic Energy	-3418.32470600	Eh
One Electron Energy	-5894.01160136	Eh
Two Electron Energy	2475.68689537	Eh
Potential Energy	-2911.61857918	Eh
Kinetic Energy	1453.48597746	Eh
Virial Ratio	2.00319688
Dispersion correction	-0.019937803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.46517	-11.50796	-0.04279
y	-10.59163	11.03440	0.44276
z	11.68820	-10.68333	1.00487
μ [Debye]			2.79325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.13260173	Eh
Final Single Point Energy	-1458.15253953
Nuclear Repulsion	1960.19210427	Eh
Dispersion correction	-0.019937803	Eh

Report data

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