C_25_R_1_25_R_1_25_opt_orca

Title:	C_25_R_1_25_R_1_25_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486992
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C19H16N2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

37
C_25_R_1_25_R_1_25_opt_orca
N	1.431857	-0.406533	-1.387180
C	2.670796	-0.344020	-0.668582
C	3.831242	-0.333218	-1.432092
C	5.044873	-0.258725	-0.770618
C	5.078363	-0.207441	0.615969
C	3.898916	-0.234439	1.358307
C	2.676420	-0.305337	0.721067
C	0.275855	-0.239190	-0.952610
N	-0.829916	-0.014800	-0.421699
C	-1.291395	1.330829	-0.199361
C	-0.366281	2.306815	0.161259
C	-0.822703	3.598288	0.338785
C	-2.170096	3.892451	0.150250
C	-3.072947	2.898892	-0.212852
C	-2.642653	1.597189	-0.394223
C	-1.635821	-1.161214	-0.046085
C	-1.792296	-2.196974	-0.959535
C	-2.531284	-3.299903	-0.568182
C	-3.084594	-3.347437	0.705479
C	-2.914649	-2.291832	1.597613
C	-2.184969	-1.176231	1.230740
H	1.520632	-0.629213	-2.386504
H	3.805722	-0.370904	-2.515295
H	5.962846	-0.244736	-1.341053
H	6.029722	-0.156486	1.127602
H	3.938570	-0.213357	2.438322
H	1.766475	-0.361760	1.307366
H	0.674834	2.068912	0.349625
H	-0.133676	4.374308	0.641012
H	-2.520445	4.905465	0.294798
H	-4.116283	3.139779	-0.360709
H	-3.336521	0.823423	-0.695594
H	-1.406130	-2.127877	-1.969921
H	-2.691789	-4.111568	-1.263832
H	-3.665827	-4.209462	1.003518
H	-3.353464	-2.339781	2.584474
H	-2.043384	-0.353712	1.919743

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	1.246273
N1	H22	1.027675
N1	C2	1.433618
C2	C7	1.390199
C2	C3	1.389136
C3	H23	1.084159
C3	C4	1.384196
C4	H24	1.080864
C4	C5	1.387939
C5	H25	1.081411
C5	C6	1.393876
C6	H26	1.080948
C6	C7	1.380434
C7	H27	1.083942
C8	N9	1.246975
N9	C16	1.450805
N9	C10	1.439831
C10	C15	1.390977
C10	C11	1.392276
C11	H28	1.084435
C11	C12	1.381209
C12	H29	1.080882
C12	C13	1.391957
C13	H30	1.081590
C13	C14	1.390735
C14	C15	1.382924
C14	H31	1.080943
C15	H32	1.082123
C16	C17	1.389847
C16	C21	1.389990
C17	H33	1.083872
C17	C18	1.384093
C18	C19	1.389469
C18	H34	1.080968
C19	C20	1.392511
C19	H35	1.081548
C20	C21	1.382604
C20	H36	1.081088
C21	H37	1.082270

Total SCF energy

	Value	Units
Total Energy	-840.60517880	Eh
Nuclear Repulsion	1487.04146878	Eh
Electronic Energy	-2327.64664758	Eh
One Electron Energy	-4049.72320383	Eh
Two Electron Energy	1722.07655625	Eh
Potential Energy	-1674.81475781	Eh
Kinetic Energy	834.20957900	Eh
Virial Ratio	2.00766666

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.60340	0.02970	0.63310
y	0.34218	-0.55717	-0.21499
z	1.94059	-2.89011	-0.94952
μ [Debye]			2.95181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-840.6051788	Eh
Dispersion correction	-0.02754729	Eh
Final Single Point Energy	-840.57989619	Eh
Nuclear Repulsion	1487.04146878	Eh

Report data

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