C_25_R_1_25_R_1_25_sp_orca

Title:	C_25_R_1_25_R_1_25_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486993
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C19H16N2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

37
C_25_R_1_25_R_1_25_sp_orca
N	1.444870	-0.395656	-1.328127
C	2.683808	-0.333143	-0.609529
C	3.844255	-0.322340	-1.373039
C	5.057886	-0.247847	-0.711565
C	5.091375	-0.196563	0.675022
C	3.911928	-0.223561	1.417360
C	2.689432	-0.294459	0.780120
C	0.288867	-0.228313	-0.893557
N	-0.816904	-0.003922	-0.362646
C	-1.278383	1.341707	-0.140308
C	-0.353269	2.317693	0.220312
C	-0.809691	3.609165	0.397838
C	-2.157084	3.903329	0.209303
C	-3.059935	2.909769	-0.153799
C	-2.629641	1.608067	-0.335170
C	-1.622808	-1.150336	0.012968
C	-1.779283	-2.186097	-0.900482
C	-2.518272	-3.289026	-0.509129
C	-3.071581	-3.336560	0.764532
C	-2.901637	-2.280954	1.656666
C	-2.171957	-1.165354	1.289793
H	1.533644	-0.618335	-2.327451
H	3.818735	-0.360026	-2.456242
H	5.975858	-0.233859	-1.282000
H	6.042734	-0.145609	1.186655
H	3.951583	-0.202479	2.497375
H	1.779487	-0.350883	1.366419
H	0.687847	2.079789	0.408678
H	-0.120663	4.385186	0.700065
H	-2.507433	4.916343	0.353851
H	-4.103270	3.150656	-0.301656
H	-3.323508	0.834300	-0.636541
H	-1.393117	-2.116999	-1.910868
H	-2.678776	-4.100690	-1.204779
H	-3.652815	-4.198584	1.062571
H	-3.340452	-2.328904	2.643527
H	-2.030371	-0.342835	1.978796

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
N1	C8	1.246274
N1	H22	1.027675
N1	C2	1.433617
C2	C7	1.390199
C2	C3	1.389137
C3	H23	1.084159
C3	C4	1.384196
C4	H24	1.080863
C4	C5	1.387939
C5	H25	1.081410
C5	C6	1.393876
C6	H26	1.080948
C6	C7	1.380434
C7	H27	1.083942
C8	N9	1.246975
N9	C16	1.450804
N9	C10	1.439831
C10	C15	1.390977
C10	C11	1.392276
C11	H28	1.084437
C11	C12	1.381208
C12	H29	1.080884
C12	C13	1.391958
C13	H30	1.081590
C13	C14	1.390735
C14	C15	1.382923
C14	H31	1.080942
C15	H32	1.082123
C16	C17	1.389848
C16	C21	1.389990
C17	H33	1.083872
C17	C18	1.384093
C18	C19	1.389468
C18	H34	1.080967
C19	C20	1.392511
C19	H35	1.081548
C20	C21	1.382603
C20	H36	1.081089
C21	H37	1.082270

Total SCF energy

	Value	Units
Total Energy	-840.02231867	Eh
Nuclear Repulsion	1487.10336083	Eh
Electronic Energy	-2327.12567950	Eh
One Electron Energy	-4050.19073614	Eh
Two Electron Energy	1723.06505664	Eh
Potential Energy	-1677.78744049	Eh
Kinetic Energy	837.76512181	Eh
Virial Ratio	2.00269431
MP2 Energy	-841.78003274	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.60340	0.01718	0.62059
y	0.34218	-0.59249	-0.25032
z	1.94059	-2.95365	-1.01307
μ [Debye]			3.08605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-840.02231867	Eh
Dispersion correction	-0.03187541	Eh
Final Single Point Energy	-841.81190815	Eh
Nuclear Repulsion	1487.10336083	Eh
MP2 Energy	-841.78003274	Eh

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