/CCSD(T)/CPPD_N2 CPPD_N2_C01

Title:	/CCSD(T)/CPPD_N2 CPPD_N2_C01
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504776
Program:	Orca 6.0.0 - RELEASE
Author:	Hail, Mylena
Formula:	C18H23N2
Calculation type:	Single point
Method:	DLPNO-CCSD(T) ( Grid 0.1 )

JOB |

Atomic coordinates [Å]

43
/CCSD(T)/CPPD_N2 CPPD_N2_C01
N	-2.790753	1.299611	-0.425969
N	2.663295	1.163441	0.888413
C	-3.743012	0.787074	0.650760
C	-5.172395	1.108138	0.228797
C	-3.520585	-0.702416	0.870806
C	-5.652572	0.250253	-0.942772
C	-4.009833	-1.551594	-0.302332
C	-5.460448	-1.237088	-0.658564
C	-1.359844	1.264885	-0.101205
C	-0.547244	0.307241	-0.678538
C	-0.842869	2.188578	0.793184
C	0.794052	0.257727	-0.360055
C	0.493574	2.142738	1.115523
C	1.343702	1.173618	0.550984
C	3.631665	0.227856	0.433030
C	4.730571	0.673295	-0.288779
C	3.500622	-1.121587	0.738597
C	5.697626	-0.230305	-0.701977
C	4.458449	-2.022793	0.303791
C	5.559733	-1.579198	-0.414271
H	-3.465835	1.350143	1.541852
H	-5.275811	2.174947	0.008467
H	-5.805509	0.920668	1.098561
H	-4.082323	-0.967946	1.768875
H	-2.471711	-0.898859	1.097936
H	-5.121549	0.520466	-1.864809
H	-6.700768	0.472126	-1.141790
H	-3.894895	-2.605786	-0.051285
H	-3.374354	-1.397539	-1.184741
H	-6.106836	-1.530924	0.173696
H	-5.774909	-1.827716	-1.519059
H	-3.064895	2.253733	-0.656662
H	-0.948706	-0.407318	-1.388830
H	-1.473674	2.947892	1.241585
H	1.426385	-0.483339	-0.826843
H	0.897632	2.864993	1.813489
H	3.007151	1.951682	1.407065
H	4.824750	1.725742	-0.526511
H	2.656889	-1.457634	1.328519
H	6.556525	0.121860	-1.257995
H	4.354054	-3.072885	0.543733
H	6.312277	-2.283655	-0.742839
H	-2.947165	0.756239	-1.274230

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	1.467712
N1	H32	1.019177
N1	H43	1.019443
N1	C3	1.526053
N2	C15	1.421420
N2	H37	1.004271
N2	C14	1.362089
C3	C4	1.524556
C3	H21	1.089917
C3	C5	1.521997
C4	H23	1.092002
C4	H22	1.094222
C4	C6	1.529415
C5	H25	1.091015
C5	H24	1.092055
C5	C7	1.528633
C6	H27	1.089748
C6	C8	1.526391
C6	H26	1.097794
C7	H28	1.089750
C7	C8	1.526466
C7	H29	1.098277
C8	H31	1.090036
C8	H30	1.093990
C9	C11	1.385786
C9	C10	1.382286
C10	C12	1.379477
C10	H33	1.084565
C11	C13	1.375530
C11	H34	1.084221
C12	C14	1.403910
C12	H35	1.080238
C13	H36	1.082623
C13	C14	1.407343
C15	C16	1.388171
C15	C17	1.389798
C16	H38	1.083065
C16	C18	1.386514
C17	H39	1.082969
C17	C19	1.385157
C18	C20	1.386110
C18	H40	1.082074
C19	C20	1.387522
C19	H41	1.082203
C20	H42	1.081915

Total SCF energy

	Value	Units
Total Energy	-804.01943781192836	Eh
Nuclear Repulsion	1462.80072208203615	Eh
Electronic Energy	-2266.82015989396450	Eh
One Electron Energy	-3976.34296654249783	Eh
Two Electron Energy	1709.52280664853333	Eh
Potential Energy	-1607.40620327795727	Eh
Kinetic Energy	803.38676546602892	Eh
Virial Ratio	2.00078750655736
DLPNO-CCSD(T) CCSD Energy	-807.44365569	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-807.60327481
T1 diagnostic	0.009552343

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-25.870010428	22.545022556	-3.324987871
y	-3.684229876	4.814550966	1.130321090
z	-2.072828183	1.828165145	-0.244663037
μ [Debye]			8.948078515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-804.01943781	Eh
Final Single Point Energy	-807.60327481	Eh
Nuclear Repulsion	1462.80072208	Eh
DLPNO-CCSD(T) CCSD Energy	-807.44365569	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-807.60327481

Report data

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