flamprop-m_CONF6_gas

Title:	flamprop-m_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379412
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_CONF6_gas
Cl	-3.139405	1.516778	-2.145729
F	-3.355230	3.050063	0.310542
O	2.465043	-1.714588	-0.427816
O	4.820120	0.501941	0.471980
O	3.235903	0.110621	1.993478
N	1.335058	0.186112	-0.024185
C	2.569198	0.948840	-0.152693
C	0.120411	0.901911	0.068841
C	1.417275	-1.176847	-0.139843
C	3.076054	1.042106	-1.585802
C	0.182774	-1.972638	0.120622
C	3.560053	0.441960	0.888296
C	-0.803560	0.849598	-0.965684
C	-0.135483	1.691050	1.184667
C	-1.984025	1.568278	-0.877771
C	-1.307811	2.421827	1.267639
C	-0.576606	-1.791259	1.271505
C	-0.151559	-2.986076	-0.770839
C	-2.225950	2.353358	0.237895
C	-1.671859	-2.603180	1.516236
C	-1.262856	-3.779746	-0.536943
C	-2.024723	-3.589056	0.606543
H	2.328092	1.965781	0.174647
H	3.406031	0.080113	-1.966726
H	2.275116	1.416679	-2.224000
H	3.904745	1.744687	-1.656737
H	-0.609732	0.244065	-1.840364
H	0.580608	1.711622	1.996683
H	-1.521477	3.035651	2.132284
H	-0.301385	-1.032540	1.991557
H	0.460481	-3.151029	-1.647950
H	-2.250751	-2.465674	2.419670
H	-1.528198	-4.555381	-1.242926
H	-2.886877	-4.215439	0.793804
H	5.390643	0.192535	1.188231

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	1.716180
F2	C19	1.328890
O3	C9	1.212399
O4	C12	1.328415
O4	H35	0.966563
O5	C12	1.198452
N6	C9	1.370326
N6	C8	1.412936
N6	C7	1.456492
C7	C12	1.523935
C7	C10	1.522959
C7	H23	1.095195
C8	C14	1.390428
C8	C13	1.388057
C9	C11	1.491683
C10	H26	1.088752
C10	H25	1.090460
C10	H24	1.086010
C11	C18	1.390517
C11	C17	1.390715
C13	H27	1.081344
C13	C15	1.384820
C14	H28	1.082857
C14	C16	1.383934
C15	C19	1.385492
C16	C19	1.381318
C16	H29	1.081686
C17	H30	1.081608
C17	C20	1.385167
C18	C21	1.385496
C18	H31	1.082186
C20	H32	1.081766
C20	C22	1.387085
C21	C22	1.387215
C21	H33	1.081863
C22	H34	1.082004

Total SCF energy

	Value	Units
Total Energy	-1458.13167632	Eh
Nuclear Repulsion	1943.05846525	Eh
Electronic Energy	-3401.19014157	Eh
One Electron Energy	-5859.55360022	Eh
Two Electron Energy	2458.36345865	Eh
Potential Energy	-2911.62574270	Eh
Kinetic Energy	1453.49406638	Eh
Virial Ratio	2.00319066
Dispersion correction	-0.019599988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.95428	-15.95311	0.00117
y	-10.32093	10.88805	0.56712
z	3.11077	-3.02018	0.09059
μ [Debye]			1.45978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.13167632	Eh
Final Single Point Energy	-1458.15127631
Nuclear Repulsion	1943.05846525	Eh
Dispersion correction	-0.019599988	Eh

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