/CCSD(T)/6PPD_N2 6PPD_N2_C050

Title:	/CCSD(T)/6PPD_N2 6PPD_N2_C050
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504856
Program:	Orca 6.0.0 - RELEASE
Author:	Hail, Mylena
Formula:	C18H25N2
Calculation type:	Single point
Method:	DLPNO-CCSD(T) ( Grid 0.1 )

JOB |

Atomic coordinates [Å]

45
/CCSD(T)/6PPD_N2 6PPD_N2_C050
N	4.086659	-1.642215	2.568944
N	8.057925	-3.917496	-0.678166
C	2.461145	0.073742	3.256213
C	3.922654	-0.230596	2.902143
C	1.948173	-0.293470	4.654691
C	4.909504	0.219732	3.976608
C	0.506334	0.189620	4.797126
C	2.036979	-1.784010	4.980808
C	5.062310	-2.166073	1.797242
C	6.044928	-1.370440	1.171364
C	5.112958	-3.559817	1.586607
C	7.021711	-3.309233	0.182172
C	7.011819	-1.940006	0.372271
C	6.079691	-4.123691	0.787697
C	9.464661	-3.687842	-0.273258
C	10.342195	-3.172209	-1.204481
C	9.845860	-4.006528	1.016018
C	11.662389	-2.969153	-0.827539
C	11.167250	-3.804336	1.375614
C	12.071704	-3.286699	0.457165
H	2.327593	1.150793	3.130286
H	1.822030	-0.397009	2.501512
H	4.128332	0.330061	1.985317
H	2.550858	0.246788	5.391191
H	4.759215	-0.332249	4.904081
H	4.783977	1.282265	4.187720
H	5.941011	0.059347	3.661467
H	-0.149479	-0.327426	4.092112
H	0.422980	1.260135	4.604801
H	0.127019	0.000712	5.801774
H	3.067612	-2.138054	5.051418
H	1.567880	-1.994168	5.942256
H	1.508641	-2.382425	4.231222
H	6.053118	-0.300463	1.314527
H	4.375019	-4.195757	2.058655
H	7.763699	-1.309875	-0.088278
H	6.090388	-5.198750	0.641725
H	7.947151	-3.585612	-1.636235
H	10.015736	-2.927677	-2.209146
H	9.126598	-4.388694	1.729374
H	12.365837	-2.562468	-1.541092
H	11.490338	-4.047928	2.378544
H	13.101360	-3.127910	0.748054
H	3.443612	-2.287010	2.990594
H	7.883369	-4.921733	-0.714322

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C9	1.349758
N1	H44	1.003523
N1	C4	1.459653
N2	H38	1.019958
N2	C15	1.481755
N2	C12	1.477804
N2	H45	1.019936
C3	C5	1.534186
C3	C4	1.534274
C3	H21	1.092581
C3	H22	1.095284
C4	H23	1.094171
C4	C6	1.526808
C5	C7	1.527273
C5	H24	1.094322
C5	C8	1.528381
C6	H26	1.090551
C6	H25	1.089714
C6	H27	1.090433
C7	H29	1.090843
C7	H30	1.090359
C7	H28	1.092919
C8	H31	1.092034
C8	H32	1.090230
C8	H33	1.095044
C9	C11	1.410480
C9	C10	1.410778
C10	C13	1.377619
C10	H34	1.079543
C11	C14	1.375058
C11	H35	1.082498
C12	C14	1.384704
C12	C13	1.382396
C13	H36	1.083741
C14	H37	1.084977
C15	C17	1.381704
C15	C16	1.379536
C16	C18	1.387887
C16	H39	1.084308
C17	C19	1.384291
C17	H40	1.082712
C18	C20	1.385221
C18	H41	1.081383
C19	C20	1.389077
C19	H42	1.081477
C20	H43	1.081675

Total SCF energy

	Value	Units
Total Energy	-805.16683995395215	Eh
Nuclear Repulsion	1463.09643381961678	Eh
Electronic Energy	-2268.26327377356893	Eh
One Electron Energy	-3978.35240799774965	Eh
Two Electron Energy	1710.08913422418073	Eh
Potential Energy	-1609.68773491045658	Eh
Kinetic Energy	804.52089495650455	Eh
Virial Ratio	2.00080289399753
DLPNO-CCSD(T) CCSD Energy	-808.63038094	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.78945809
T1 diagnostic	0.009637711

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-24.117867267	26.449686422	2.331819156
y	11.986047762	-13.679341599	-1.693293837
z	17.271649549	-19.567295153	-2.295645604
μ [Debye]			9.364935002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.16683995	Eh
Final Single Point Energy	-808.78945809	Eh
Nuclear Repulsion	1463.09643382	Eh
DLPNO-CCSD(T) CCSD Energy	-808.63038094	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.78945809

Report data

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