/CCSD(T)/6PPD_N1 6PPD_N1_C020

Title:	/CCSD(T)/6PPD_N1 6PPD_N1_C020
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504831
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_N1 6PPD_N1_C020
N	4.000475	-1.648175	4.664638
N	7.891413	0.090697	1.020447
C	3.262032	-3.582271	3.253583
C	2.801660	-2.348630	4.028565
C	3.578228	-3.374414	1.765801
C	1.818258	-2.659960	5.141613
C	4.289210	-4.606770	1.216727
C	2.310500	-3.075281	0.970145
C	5.048868	-1.166524	3.758295
C	4.818343	-0.034938	2.993122
C	6.227153	-1.877986	3.636577
C	6.971939	-0.342024	1.926567
C	5.769832	0.372664	2.087355
C	7.185096	-1.473264	2.730611
C	9.115036	-0.557323	0.700362
C	9.111515	-1.845711	0.179045
C	10.315001	0.118010	0.876008
C	10.309344	-2.460973	-0.145297
C	11.509177	-0.494584	0.528149
C	11.509734	-1.786297	0.025406
H	4.126318	-4.023226	3.763247
H	2.470548	-4.331653	3.333806
H	2.383599	-1.602574	3.351986
H	4.256478	-2.522939	1.663047
H	3.648977	-0.870151	5.221596
H	2.214703	-3.415032	5.824250
H	0.903725	-3.059320	4.707422
H	1.546331	-1.772994	5.717429
H	3.668206	-5.499263	1.324006
H	5.231288	-4.788864	1.737462
H	4.512198	-4.486757	0.156681
H	1.615013	-3.916566	1.016004
H	1.784382	-2.188639	1.330850
H	2.547293	-2.899632	-0.078906
H	3.897191	0.528634	3.089361
H	6.413730	-2.755217	4.246292
H	5.589925	1.255592	1.487290
H	8.110417	-2.024707	2.649910
H	7.740311	0.996231	0.613347
H	8.169884	-2.355466	0.016166
H	10.310859	1.120324	1.286297
H	10.303665	-3.464166	-0.551180
H	12.441940	0.037908	0.659539
H	12.443112	-2.265105	-0.239223
H	4.419519	-2.296301	5.331128

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	H25	1.019350
N1	H45	1.019742
N1	C4	1.527214
N1	C9	1.467165
N2	C12	1.361519
N2	H39	1.004268
N2	C15	1.421140
C3	C5	1.535148
C3	H22	1.092912
C3	H21	1.095988
C3	C4	1.527877
C4	H23	1.090474
C4	C6	1.517525
C5	C8	1.526330
C5	C7	1.525018
C5	H24	1.093431
C6	H28	1.091887
C6	H27	1.088293
C6	H26	1.092381
C7	H29	1.092565
C7	H31	1.089874
C7	H30	1.091712
C8	H34	1.089693
C8	H32	1.092504
C8	H33	1.092265
C9	C10	1.385322
C9	C11	1.381792
C10	C13	1.375458
C10	H35	1.084157
C11	H36	1.084480
C11	C14	1.379213
C12	C13	1.407726
C12	C14	1.404146
C13	H37	1.082592
C14	H38	1.080195
C15	C17	1.388107
C15	C16	1.389866
C16	C18	1.385113
C16	H40	1.083074
C17	C19	1.386482
C17	H41	1.083046
C18	C20	1.387539
C18	H42	1.082206
C19	H43	1.082062
C19	C20	1.386100
C20	H44	1.081887

Total SCF energy

	Value	Units
Total Energy	-805.17770115761778	Eh
Nuclear Repulsion	1514.42627753004535	Eh
Electronic Energy	-2319.60397868766313	Eh
One Electron Energy	-4080.71259864502645	Eh
Two Electron Energy	1761.10861995736332	Eh
Potential Energy	-1609.71847029549372	Eh
Kinetic Energy	804.54076913787594	Eh
Virial Ratio	2.00079167152763
DLPNO-CCSD(T) CCSD Energy	-808.64257689	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.8018072
T1 diagnostic	0.009457556

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-24.556660778	21.717732418	-2.838928360
y	-13.604196762	13.718395132	0.114198370
z	4.808015456	-2.132032818	2.675982638
μ [Debye]			9.920647224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.17770116	Eh
Final Single Point Energy	-808.8018072	Eh
Nuclear Repulsion	1514.42627753	Eh
DLPNO-CCSD(T) CCSD Energy	-808.64257689	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.8018072

Report data

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