/CCSD(T)/6PPD_N2 6PPD_N2_C013

Title:	/CCSD(T)/6PPD_N2 6PPD_N2_C013
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504847
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_C013
N	5.444412	-0.566615	3.770225
N	7.818671	-4.484506	0.530393
C	3.003584	-0.850337	3.963460
C	4.153961	0.079648	3.560900
C	1.599128	-0.396245	3.556288
C	4.145091	1.392231	4.329504
C	1.441841	-0.307032	2.039683
C	0.559611	-1.345354	4.146309
C	5.986068	-1.520069	2.980712
C	7.208599	-2.123519	3.352041
C	5.388399	-1.931636	1.775244
C	7.186541	-3.454444	1.380031
C	7.804262	-3.074867	2.562963
C	5.991274	-2.890253	0.984669
C	9.184839	-4.182865	0.041156
C	9.409338	-2.984766	-0.609285
C	10.178385	-5.117798	0.246466
C	10.685858	-2.724988	-1.077861
C	11.454322	-4.840818	-0.223862
C	11.704418	-3.649449	-0.885029
H	3.181855	-1.842129	3.533370
H	3.043940	-0.981136	5.049625
H	4.083904	0.314643	2.495737
H	1.416531	0.597360	3.977634
H	4.967307	2.034994	4.015742
H	4.232611	1.212562	5.404031
H	3.214674	1.931277	4.162112
H	1.644445	-1.276310	1.574112
H	2.107611	0.431656	1.590134
H	0.423583	-0.024397	1.771502
H	-0.452244	-1.025667	3.895415
H	0.693180	-2.358130	3.757125
H	0.634816	-1.393622	5.233604
H	7.687898	-1.823551	4.275324
H	4.449156	-1.505739	1.455434
H	8.750264	-3.509946	2.862829
H	5.510415	-3.190323	0.059382
H	7.207744	-4.646742	-0.270098
H	8.612315	-2.262708	-0.734147
H	9.975431	-6.049246	0.763159
H	10.886365	-1.794599	-1.591437
H	12.248469	-5.558598	-0.070521
H	12.699818	-3.436318	-1.250792
H	5.908894	-0.374280	4.640081
H	7.853158	-5.371194	1.033435

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	C4	1.458334
N1	H44	1.004682
N1	C9	1.351220
N2	H45	1.020028
N2	C12	1.477329
N2	C15	1.482145
N2	H38	1.019970
C3	C5	1.531171
C3	H22	1.094756
C3	H21	1.095632
C3	C4	1.533067
C4	H23	1.093025
C4	C6	1.521087
C5	H24	1.094589
C5	C7	1.527347
C5	C8	1.526279
C6	H26	1.092954
C6	H27	1.088240
C6	H25	1.089784
C7	H29	1.091331
C7	H30	1.090254
C7	H28	1.094214
C8	H33	1.090961
C8	H31	1.090412
C8	H32	1.093170
C9	C10	1.413018
C9	C11	1.407035
C10	C13	1.372050
C10	H34	1.082663
C11	H35	1.079743
C11	C14	1.381091
C12	C13	1.387439
C12	C14	1.379596
C13	H36	1.083574
C14	H37	1.085091
C15	C17	1.379632
C15	C16	1.381635
C16	C18	1.384396
C16	H39	1.082684
C17	H40	1.084323
C17	C19	1.387783
C18	H41	1.081474
C18	C20	1.388984
C19	C20	1.385298
C19	H42	1.081384
C20	H43	1.081679

Total SCF energy

	Value	Units
Total Energy	-805.17103793326942	Eh
Nuclear Repulsion	1464.05965974010905	Eh
Electronic Energy	-2269.23069767337847	Eh
One Electron Energy	-3980.26485729402157	Eh
Two Electron Energy	1711.03415962064309	Eh
Potential Energy	-1609.69696211897326	Eh
Kinetic Energy	804.52592418570373	Eh
Virial Ratio	2.00080185576148
DLPNO-CCSD(T) CCSD Energy	-808.63348226	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.79253655
T1 diagnostic	0.009629410

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-27.211163499	29.472701523	2.261538024
y	12.266389131	-14.373768779	-2.107379648
z	10.181170752	-11.521316728	-1.340145975
μ [Debye]			8.563858190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.17103793	Eh
Final Single Point Energy	-808.79253655	Eh
Nuclear Repulsion	1464.05965974	Eh
DLPNO-CCSD(T) CCSD Energy	-808.63348226	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.79253655

Report data

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