flamprop-m_CONF11_gas

Title:	flamprop-m_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379419
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_CONF11_gas
Cl	-1.384082	3.341205	-1.747065
F	-3.476550	2.541124	0.112264
O	2.150470	-2.366578	1.166722
O	2.884049	0.103215	-1.266249
O	4.027540	1.631986	-0.113039
N	1.161918	-0.386578	0.685266
C	2.373021	0.335200	1.050087
C	-0.037576	0.341297	0.515815
C	1.204815	-1.764791	0.708474
C	2.133832	1.479413	2.025012
C	0.046994	-2.504301	0.125660
C	3.180314	0.785371	-0.157628
C	-0.122503	1.342037	-0.445501
C	-1.130567	0.098094	1.340484
C	-1.279040	2.092220	-0.573360
C	-2.298877	0.824801	1.192767
C	-0.524101	-2.149577	-1.092427
C	-0.392013	-3.649675	0.781872
C	-2.365779	1.823549	0.243041
C	-1.539595	-2.920522	-1.634044
C	-1.424041	-4.405116	0.250484
C	-1.999397	-4.041592	-0.958534
H	3.012448	-0.398229	1.551592
H	1.604839	1.112222	2.903491
H	3.087284	1.888128	2.350833
H	1.553562	2.293336	1.593170
H	0.701117	1.536840	-1.117372
H	-1.071708	-0.667261	2.102117
H	-3.155010	0.632481	1.825211
H	-0.164718	-1.283563	-1.631690
H	0.079089	-3.947073	1.709410
H	-1.972093	-2.645684	-2.586715
H	-1.770818	-5.286043	0.774036
H	-2.798957	-4.636975	-1.378990
H	3.488070	0.389072	-1.965091

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	1.717143
F2	C19	1.328845
O3	C9	1.210951
O4	H35	0.966921
O4	C12	1.334972
O5	C12	1.198556
N6	C8	1.413259
N6	C7	1.456306
N6	C9	1.379076
C7	H23	1.094665
C7	C12	1.520839
C7	C10	1.522141
C8	C13	1.390260
C8	C14	1.390632
C9	C11	1.492346
C10	H26	1.088885
C10	H25	1.087326
C10	H24	1.089214
C11	C18	1.391123
C11	C17	1.391300
C13	H27	1.080606
C13	C15	1.384449
C14	C16	1.383789
C14	H28	1.081350
C15	C19	1.385531
C16	H29	1.081636
C16	C19	1.379838
C17	H30	1.081638
C17	C20	1.385256
C18	C21	1.384972
C18	H31	1.081993
C20	C22	1.387274
C20	H32	1.081745
C21	C22	1.387411
C21	H33	1.081847
C22	H34	1.081924

Total SCF energy

	Value	Units
Total Energy	-1458.13087848	Eh
Nuclear Repulsion	1948.98350649	Eh
Electronic Energy	-3407.11438497	Eh
One Electron Energy	-5870.88544831	Eh
Two Electron Energy	2463.77106334	Eh
Potential Energy	-2911.61820276	Eh
Kinetic Energy	1453.48732428	Eh
Virial Ratio	2.00319477
Dispersion correction	-0.019970549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.69502	-8.64923	-0.95421
y	-16.94102	16.51014	-0.43087
z	8.20733	-8.27363	-0.06630
μ [Debye]			2.66654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.13087848	Eh
Final Single Point Energy	-1458.15084902
Nuclear Repulsion	1948.98350649	Eh
Dispersion correction	-0.019970549	Eh

Report data

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