/CCSD(T)/CPPD_N2 CPPD_N2_C14

Title:	/CCSD(T)/CPPD_N2 CPPD_N2_C14
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504780
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_C14
N	-2.966713	-1.212241	-1.583307
N	1.987990	1.303291	-0.780058
C	-4.156827	-0.922052	-0.656531
C	-3.901361	-1.399825	0.771844
C	-4.615942	0.531856	-0.751214
C	-3.223541	-0.385551	1.693602
C	-3.921713	1.503860	0.203215
C	-3.920733	0.968402	1.630288
C	-1.664869	-0.563032	-1.374855
C	-0.717701	-1.171881	-0.571895
C	-1.389216	0.638611	-2.005672
C	0.501183	-0.563860	-0.360676
C	-0.175517	1.252238	-1.797250
C	0.795544	0.671874	-0.961003
C	3.046331	0.861084	0.059404
C	4.292231	0.593560	-0.491090
C	2.848604	0.732226	1.428992
C	5.338823	0.199367	0.328449
C	3.891846	0.316039	2.239568
C	5.139094	0.051791	1.692102
H	-4.927438	-1.556901	-1.099798
H	-3.363055	-2.352374	0.762501
H	-4.888333	-1.630305	1.180955
H	-5.681964	0.515584	-0.510559
H	-4.559077	0.880601	-1.786790
H	-2.171969	-0.261062	1.427958
H	-3.241866	-0.779821	2.710055
H	-4.438822	2.462505	0.153076
H	-2.892898	1.689460	-0.111347
H	-4.950015	0.872509	1.990895
H	-3.423711	1.675853	2.294038
H	-3.275802	-0.999415	-2.530532
H	-0.917865	-2.129127	-0.103756
H	-2.117818	1.108236	-2.656570
H	1.241187	-1.052277	0.256410
H	0.036101	2.193387	-2.288619
H	2.184578	2.085659	-1.378364
H	4.438710	0.692734	-1.559617
H	1.882794	0.972650	1.855931
H	6.310495	-0.001060	-0.103450
H	3.735065	0.216539	3.305714
H	5.955272	-0.262308	2.329030
H	-2.820629	-2.220462	-1.563467

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	1.469599
N1	H32	1.018855
N1	H43	1.018942
N1	C3	1.536065
N2	C14	1.361380
N2	C15	1.421383
N2	H37	1.004349
C3	H21	1.092410
C3	C4	1.527673
C3	C5	1.527612
C4	H22	1.094171
C4	H23	1.092981
C4	C6	1.528996
C5	H25	1.094200
C5	H24	1.092970
C5	C7	1.528947
C6	H26	1.091727
C6	H27	1.090395
C6	C8	1.524229
C7	H28	1.090374
C7	C8	1.524222
C7	H29	1.091722
C8	H31	1.089992
C8	H30	1.094831
C9	C10	1.382957
C9	C11	1.384868
C10	C12	1.378398
C10	H33	1.084223
C11	C13	1.375879
C11	H34	1.084010
C12	H35	1.080256
C12	C14	1.405019
C13	C14	1.406802
C13	H36	1.082584
C15	C16	1.388121
C15	C17	1.389774
C16	H38	1.083070
C16	C18	1.386502
C17	H39	1.082991
C17	C19	1.385135
C18	C20	1.386081
C18	H40	1.082060
C19	C20	1.387506
C19	H41	1.082196
C20	H42	1.081888

Total SCF energy

	Value	Units
Total Energy	-804.00910351058633	Eh
Nuclear Repulsion	1504.77423903580143	Eh
Electronic Energy	-2308.78334254638776	Eh
One Electron Energy	-4060.39624927317391	Eh
Two Electron Energy	1751.61290672678615	Eh
Potential Energy	-1607.39631768637400	Eh
Kinetic Energy	803.38721417578768	Eh
Virial Ratio	2.00077408418235
DLPNO-CCSD(T) CCSD Energy	-807.43694501	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-807.59678242
T1 diagnostic	0.009563824

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-21.013684200	17.802590644	-3.211093557
y	-1.499974445	0.280590946	-1.219383499
z	3.820149751	-5.395309617	-1.575159866
μ [Debye]			9.604884772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-804.00910351	Eh
Final Single Point Energy	-807.59678242	Eh
Nuclear Repulsion	1504.77423904	Eh
DLPNO-CCSD(T) CCSD Energy	-807.43694501	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-807.59678242

Report data

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