MECP-2a_conf1_irc

Title:	MECP-2a_conf1_irc
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/480236
Program:	Orca 6.0.1 - RELEASE
Author:	Hölter, Niklas
Formula:	C13H14O2
Calculation type:	Single point
Method:	DFT ( M062X )

JOB |

Atomic coordinates [Å]

29
MECP-2a_conf1_irc
O	-2.065512	0.964182	-2.202047
C	-2.365275	0.604460	-1.069295
C	-1.749207	-0.466335	-0.350475
C	-0.580201	-1.226429	-0.882726
C	0.288497	-0.936206	0.301154
C	-0.522278	-1.073547	1.561358
C	-1.971591	-0.836805	1.080384
C	1.648139	-0.520831	0.248253
C	2.354644	-0.200592	1.431624
C	3.684475	0.170655	1.387833
C	4.355886	0.246359	0.169172
C	3.680766	-0.065499	-1.009157
C	2.353461	-0.447338	-0.975583
O	-3.353583	1.208233	-0.370969
C	-4.020242	2.277650	-1.037232
H	-0.211558	-0.838905	-1.827832
H	-0.788533	-2.301074	-0.989963
H	-0.368354	-2.056858	2.020358
H	-0.244837	-0.327984	2.305441
H	-2.579179	-1.744697	1.165264
H	-2.467968	-0.051818	1.646204
H	1.851574	-0.250317	2.387879
H	4.204441	0.407838	2.307357
H	5.396371	0.542941	0.138225
H	4.198563	-0.014153	-1.958537
H	1.853666	-0.698637	-1.901011
H	-3.318687	3.076454	-1.275562
H	-4.487278	1.924024	-1.955865
H	-4.776198	2.635230	-0.344255

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C2	1.225718
C2	O14	1.352388
C2	C3	1.429281
C3	C7	1.494677
C3	C4	1.492518
C4	H17	1.099893
C4	H16	1.085955
C4	C5	1.496809
C5	C8	1.422660
C5	C6	1.504770
C6	H18	1.096027
C6	C7	1.545280
C6	H19	1.089265
C7	H21	1.087542
C7	H20	1.095735
C8	C9	1.414945
C8	C13	1.414445
C9	C10	1.381373
C9	H22	1.081654
C10	C11	1.393434
C10	H23	1.082656
C11	H24	1.082371
C11	C12	1.393378
C12	H25	1.082623
C12	C13	1.381545
C13	H26	1.081371
O14	C15	1.425480
C15	H29	1.086071
C15	H27	1.089527
C15	H28	1.089523

Solvation input


CPCM Dielectric	-0.02204600804280Eh
Parameters:
Epsilon	36.7630
Refrac	1.3442
Epsilon function type	CPCM
Radii (Å):
O	1.8240
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-654.15418360583885	Eh
Nuclear Repulsion	933.85648339487932	Eh
Electronic Energy	-1587.98862172693839	Eh
One Electron Energy	-2740.21129539513458	Eh
Two Electron Energy	1152.22267366819619	Eh
Potential Energy	-1305.07090901446054	Eh
Kinetic Energy	650.91672540862169	Eh
Virial Ratio	2.00497369029070

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-1.548714865	3.620183713	2.071468847
y	-0.032081227	-0.586511546	-0.618592773
z	3.471465139	-1.641706527	1.829758612
μ [Debye]			7.199014889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-654.15418361	Eh
Dispersion correction	-0.00135893	Eh
Final Single Point Energy	-654.15554254	Eh
CPCM Dielectric	-0.02204601	Eh
Nuclear Repulsion	933.85648339	Eh
Zero point vibrational energy	0.23938	Eh


Total enthalpy	-653.90203348	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01809714	Eh
Rotational entropy	0.01537779	Eh
Translational entropy	0.01986879	Eh
Final entropy	0.05334372	Eh
Final Gibbs free energy	-653.9553772	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License