/CCSD(T)/CPPD_N1 CPPD_N1_C06

Title:	/CCSD(T)/CPPD_N1 CPPD_N1_C06
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504861
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_N1 CPPD_N1_C06
N	-2.246397	-0.576207	-1.281958
N	2.436882	-1.238247	1.736166
C	-3.621330	-0.721760	-0.818894
C	-4.087133	0.488084	0.001941
C	-4.537592	-0.941547	-2.023804
C	-4.238880	1.741662	-0.855852
C	-4.704015	0.314661	-2.878632
C	-5.173135	1.499119	-2.038211
C	-1.136579	-0.725570	-0.527532
C	0.134524	-0.505212	-1.105016
C	-1.186319	-1.108797	0.825361
C	1.287178	-0.665543	-0.378550
C	-0.023137	-1.274256	1.551336
C	1.199135	-1.055440	0.950153
C	3.325733	-0.057529	1.842509
C	4.651360	-0.197106	1.487044
C	2.796534	1.133947	2.300102
C	5.485379	0.906647	1.597649
C	3.641838	2.224617	2.410783
C	4.981045	2.111195	2.059857
H	-3.662563	-1.620392	-0.196770
H	-3.392885	0.674861	0.824527
H	-5.049299	0.235153	0.456723
H	-5.516244	-1.241831	-1.642140
H	-4.164576	-1.777022	-2.619986
H	-3.255723	2.052953	-1.224636
H	-4.608382	2.563755	-0.241274
H	-5.410339	0.111941	-3.684682
H	-3.760262	0.573827	-3.373557
H	-6.182397	1.296810	-1.665205
H	-5.244164	2.395842	-2.655529
H	-2.113467	-0.281714	-2.232523
H	0.198636	-0.203947	-2.142980
H	-2.134625	-1.278826	1.312167
H	2.248290	-0.477244	-0.842133
H	-0.088266	-1.574819	2.591944
H	2.980907	-2.008224	1.346721
H	5.040030	-1.143435	1.127660
H	1.746115	1.215501	2.549705
H	6.527170	0.819771	1.321032
H	3.251745	3.167798	2.768319
H	5.633413	2.969762	2.145308
H	2.169470	-1.537916	2.673686

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	1.350246
N1	C3	1.458100
N1	H32	1.003977
N2	H37	1.020047
N2	H43	1.019929
N2	C14	1.477583
N2	C15	1.481708
C3	H21	1.093745
C3	C5	1.529592
C3	C4	1.534427
C4	H23	1.093876
C4	H22	1.092481
C4	C6	1.526530
C5	H25	1.092059
C5	H24	1.092519
C5	C7	1.528557
C6	H26	1.095218
C6	H27	1.090905
C6	C8	1.526313
C7	C8	1.526212
C7	H29	1.096717
C7	H28	1.090736
C8	H31	1.090981
C8	H30	1.094839
C9	C10	1.413417
C9	C11	1.407003
C10	H33	1.082700
C10	C12	1.371886
C11	H34	1.079432
C11	C13	1.381090
C12	H35	1.083560
C12	C14	1.387524
C13	H36	1.085101
C13	C14	1.379583
C15	C16	1.379538
C15	C17	1.381687
C16	C18	1.387837
C16	H38	1.084325
C17	H39	1.082743
C17	C19	1.384323
C18	C20	1.385253
C18	H40	1.081385
C19	H41	1.081478
C19	C20	1.389060
C20	H42	1.081676

Total SCF energy

	Value	Units
Total Energy	-804.00827176197572	Eh
Nuclear Repulsion	1460.31560580706537	Eh
Electronic Energy	-2264.32387756904109	Eh
One Electron Energy	-3971.74438417772535	Eh
Two Electron Energy	1707.42050660868426	Eh
Potential Energy	-1607.38053310971463	Eh
Kinetic Energy	803.37226134773880	Eh
Virial Ratio	2.00079167584548
DLPNO-CCSD(T) CCSD Energy	-807.43286703	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-807.59247348
T1 diagnostic	0.009706414

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-20.283111456	23.289851459	3.006740003
y	3.196837609	-4.151649319	-0.954811710
z	-7.694481792	9.182768677	1.488286885
μ [Debye]			8.866157492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-804.00827176	Eh
Final Single Point Energy	-807.59247348	Eh
Nuclear Repulsion	1460.31560581	Eh
DLPNO-CCSD(T) CCSD Energy	-807.43286703	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-807.59247348

Report data

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