C_41_R_1_41_R_1_41_hess_orca

Title:	C_41_R_1_41_R_1_41_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487207
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C25H20P2
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

47
C_41_R_1_41_R_1_41_hess_orca
P	1.592573	0.025304	-0.054316
C	-0.005241	-0.046980	-0.006297
P	-1.604480	-0.067627	0.052508
C	-2.543889	1.171880	-0.745359
C	-3.803945	1.522942	-0.235948
C	-4.507957	2.548017	-0.837990
C	-3.969070	3.214506	-1.932133
C	-2.715819	2.870006	-2.431527
C	-1.994874	1.854487	-1.840097
C	-2.462930	-1.331807	0.900900
C	-3.732236	-1.726893	0.450165
C	-4.375473	-2.769685	1.088447
C	-3.767573	-3.409969	2.161924
C	-2.505969	-3.020826	2.603751
C	-1.844154	-1.987951	1.974192
C	2.507534	0.665289	1.292119
C	1.998941	0.551564	2.593191
C	2.707242	1.096980	3.643255
C	3.903118	1.767302	3.401773
C	4.398452	1.896484	2.109543
C	3.709660	1.346378	1.045943
C	2.480012	-0.539185	-1.449561
C	1.845080	-0.600324	-2.698653
C	2.539049	-1.091430	-3.783906
C	3.851905	-1.529548	-3.629791
C	4.476303	-1.484990	-2.388902
C	3.799143	-0.992269	-1.290464
H	-4.219084	1.024110	0.630110
H	-5.475377	2.833497	-0.449271
H	-4.529165	4.013406	-2.399189
H	-2.309158	3.395719	-3.283980
H	-1.020803	1.587010	-2.227953
H	-4.202022	-1.249153	-0.399795
H	-5.349007	-3.089549	0.744395
H	-4.279906	-4.223123	2.658295
H	-2.045424	-3.526382	3.440811
H	-0.862787	-1.686959	2.316002
H	1.068813	0.031513	2.780172
H	2.333850	1.001135	4.653089
H	4.452003	2.195476	4.229710
H	5.319902	2.432732	1.931210
H	4.090951	1.470297	0.040646
H	0.823735	-0.263053	-2.817901
H	2.063962	-1.134309	-4.753855
H	4.390142	-1.914567	-4.485501
H	5.489862	-1.843542	-2.276842
H	4.283910	-0.986110	-0.323018

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
P1	C2	1.600169
P1	C16	1.749177
P1	C22	1.747256
C2	P3	1.600453
P3	C4	1.747987
P3	C10	1.747815
C4	C9	1.402077
C4	C5	1.403740
C5	H28	1.082234
C5	C6	1.381617
C6	H29	1.080973
C6	C7	1.389876
C7	C8	1.392377
C7	H30	1.081706
C8	C9	1.378706
C8	H31	1.080936
C9	H32	1.082031
C10	C15	1.401915
C10	C11	1.403707
C11	H33	1.082297
C11	C12	1.381511
C12	H34	1.080950
C12	C13	1.389913
C13	C14	1.392224
C13	H35	1.081706
C14	C15	1.378831
C14	H36	1.080906
C15	H37	1.081902
C16	C17	1.401566
C16	C21	1.403421
C17	C18	1.379059
C17	H38	1.081921
C18	C19	1.392036
C18	H39	1.080913
C19	H40	1.081706
C19	C20	1.389929
C20	H41	1.080942
C20	C21	1.381411
C21	H42	1.082294
C22	C23	1.402536
C22	C27	1.403817
C23	C24	1.378605
C23	H43	1.082182
C24	C25	1.392584
C24	H44	1.080901
C25	H45	1.081748
C25	C26	1.389843
C26	H46	1.080934
C26	C27	1.381262
C27	H47	1.082122

Total SCF energy

	Value	Units
Total Energy	-1643.82956851	Eh
Nuclear Repulsion	2477.20115909	Eh
Electronic Energy	-4121.03072760	Eh
One Electron Energy	-7122.94015565	Eh
Two Electron Energy	3001.90942805	Eh
Potential Energy	-3278.85439136	Eh
Kinetic Energy	1635.02482286	Eh
Virial Ratio	2.00538508

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.05558	-0.05827	-0.00269
y	0.17078	-0.15429	0.01649
z	0.01337	-0.02809	-0.01472
μ [Debye]			0.05660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1643.82956851	Eh
Dispersion correction	-0.0386305	Eh
Final Single Point Energy	-1643.80853197	Eh
Nuclear Repulsion	2477.20115909	Eh
Zero point vibrational energy	0.38462325	Eh


Total enthalpy	-1643.39980886	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03643496	Eh
Rotational entropy	0.01726911	Eh
Translational entropy	0.02077082	Eh
Final entropy	0.07447489	Eh
Final Gibbs free energy	-1643.47428375	Eh

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