/CCSD(T)/CPPD_N2 CPPD_N2_C06

Title:	/CCSD(T)/CPPD_N2 CPPD_N2_C06
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504778
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_C06
N	-2.623255	1.587933	-0.314250
N	2.693912	0.033973	-1.215329
C	-3.540066	0.520716	0.260881
C	-4.867476	1.164578	0.630388
C	-3.701552	-0.619348	-0.729224
C	-5.826820	0.112836	1.188573
C	-4.665225	-1.664963	-0.166413
C	-6.007006	-1.046512	0.213368
C	-1.226610	1.197010	-0.548924
C	-0.794110	0.930079	-1.836269
C	-0.365586	1.079633	0.527803
C	0.511511	0.547421	-2.047296
C	0.941617	0.694135	0.322468
C	1.410938	0.421206	-0.974010
C	3.726006	-0.083037	-0.244540
C	4.151964	1.033639	0.464749
C	4.332945	-1.313537	-0.033612
C	5.168911	0.910914	1.397179
C	5.365782	-1.425587	0.884641
C	5.779544	-0.317241	1.606926
H	-3.026096	0.167744	1.157643
H	-5.310423	1.619461	-0.263632
H	-4.715308	1.964296	1.361207
H	-2.734037	-1.070343	-0.952543
H	-4.104887	-0.223384	-1.669586
H	-6.784359	0.582866	1.411722
H	-5.435456	-0.262123	2.139033
H	-4.212650	-2.132894	0.713115
H	-4.800631	-2.457649	-0.901902
H	-6.656077	-1.803921	0.652979
H	-6.513623	-0.689424	-0.688892
H	-2.648882	2.394592	0.308923
H	-1.467004	1.020625	-2.681777
H	-0.704191	1.284329	1.537470
H	0.851140	0.347749	-3.055590
H	1.607904	0.596950	1.167168
H	2.906513	-0.290124	-2.141752
H	3.695008	1.996548	0.272808
H	3.994136	-2.179983	-0.588112
H	5.498561	1.782170	1.947964
H	5.841731	-2.384764	1.040713
H	6.581307	-0.407917	2.327683
H	-3.027647	1.907710	-1.194139

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	1.469187
N1	H32	1.019657
N1	H43	1.019801
N1	C3	1.519957
N2	C14	1.361693
N2	H37	1.004240
N2	C15	1.421739
C3	H21	1.092216
C3	C4	1.520892
C3	C5	1.518595
C4	C6	1.529076
C4	H23	1.093984
C4	H22	1.096537
C5	C7	1.529292
C5	H25	1.097154
C5	H24	1.090575
C6	H26	1.089773
C6	H27	1.094136
C6	C8	1.525641
C7	H28	1.094236
C7	C8	1.525481
C7	H29	1.089784
C8	H30	1.090055
C8	H31	1.094644
C9	C11	1.383648
C9	C10	1.384040
C10	C12	1.376810
C10	H33	1.084375
C11	H34	1.084427
C11	C13	1.378242
C12	C14	1.406002
C12	H35	1.082531
C13	C14	1.405563
C13	H36	1.080232
C15	C17	1.388163
C15	C16	1.389783
C16	H38	1.082979
C16	C18	1.385160
C17	C19	1.386541
C17	H39	1.083047
C18	H40	1.082183
C18	C20	1.387527
C19	H41	1.082084
C19	C20	1.386119
C20	H42	1.081913

Total SCF energy

	Value	Units
Total Energy	-804.02269118390086	Eh
Nuclear Repulsion	1446.27165462059247	Eh
Electronic Energy	-2250.29434580449333	Eh
One Electron Energy	-3943.52001962119448	Eh
Two Electron Energy	1693.22567381670115	Eh
Potential Energy	-1607.40927176164541	Eh
Kinetic Energy	803.38658057774467	Eh
Virial Ratio	2.00079178644694
DLPNO-CCSD(T) CCSD Energy	-807.44447496	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-807.60382223
T1 diagnostic	0.009539255

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-27.164248438	24.004776724	-3.159471714
y	-2.392314368	3.476877899	1.084563531
z	2.460759312	-2.861705545	-0.400946233
μ [Debye]			8.551666776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-804.02269118	Eh
Final Single Point Energy	-807.60382223	Eh
Nuclear Repulsion	1446.27165462	Eh
DLPNO-CCSD(T) CCSD Energy	-807.44447496	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-807.60382223

Report data

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