/CCSD(T)/6PPD_N1 6PPD_N1_C015

Title:	/CCSD(T)/6PPD_N1 6PPD_N1_C015
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504830
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_C015
N	4.962296	-4.418369	3.067942
N	8.635479	-1.219152	0.279902
C	2.896669	-3.253988	2.359831
C	3.700188	-3.718534	3.563657
C	1.630444	-2.460720	2.706112
C	2.967844	-4.677508	4.481647
C	1.939252	-1.230939	3.556568
C	0.918610	-2.064823	1.415667
C	5.934613	-3.589310	2.343032
C	6.695516	-2.668884	3.042058
C	6.065964	-3.723310	0.971719
C	7.757349	-1.990381	0.978563
C	7.598346	-1.873246	2.370285
C	6.968856	-2.933521	0.296163
C	9.530459	-0.263007	0.833091
C	9.433311	1.067905	0.450661
C	10.521204	-0.660878	1.722822
C	10.327674	1.998775	0.956576
C	11.397615	0.277591	2.242412
C	11.304816	1.607728	1.858613
H	3.532476	-2.628185	1.727569
H	2.614263	-4.130926	1.764314
H	4.074720	-2.862139	4.124841
H	0.956011	-3.112638	3.269925
H	5.418801	-4.849069	3.871133
H	2.583778	-5.541371	3.934669
H	2.117797	-4.171984	4.934901
H	3.603156	-5.029827	5.296624
H	2.333090	-1.485347	4.542679
H	1.035880	-0.643929	3.718942
H	2.666656	-0.584767	3.058483
H	0.679156	-2.936343	0.804462
H	-0.014253	-1.545413	1.632962
H	1.540072	-1.394114	0.817757
H	6.591514	-2.559303	4.115801
H	5.469441	-4.442277	0.421089
H	8.183918	-1.150554	2.919564
H	7.076334	-3.045269	-0.775203
H	8.577199	-1.255266	-0.722030
H	8.657246	1.371178	-0.241271
H	10.610930	-1.705843	1.992675
H	10.253794	3.033892	0.650030
H	12.168215	-0.035027	2.934917
H	11.998006	2.336498	2.257242
H	4.677722	-5.191043	2.466129

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	C4	1.525916
N1	H45	1.019895
N1	H25	1.019321
N1	C9	1.469093
N2	C12	1.361629
N2	H39	1.004275
N2	C15	1.421696
C3	C4	1.520080
C3	H22	1.097002
C3	C5	1.533790
C3	H21	1.093451
C4	C6	1.516135
C4	H23	1.090236
C5	C8	1.526005
C5	C7	1.526761
C5	H24	1.094414
C6	H28	1.091759
C6	H27	1.087922
C6	H26	1.092223
C7	H31	1.093043
C7	H29	1.091901
C7	H30	1.089508
C8	H32	1.091081
C8	H34	1.092503
C8	H33	1.089604
C9	C10	1.383761
C9	C11	1.384091
C10	C13	1.378195
C10	H35	1.084319
C11	H36	1.084411
C11	C14	1.376719
C12	C13	1.405665
C12	C14	1.406024
C13	H37	1.080225
C14	H38	1.082527
C15	C17	1.389784
C15	C16	1.388170
C16	H40	1.083061
C16	C18	1.386490
C17	C19	1.385205
C17	H41	1.082970
C18	H42	1.082079
C18	C20	1.386144
C19	C20	1.387508
C19	H43	1.082182
C20	H44	1.081907

Total SCF energy

	Value	Units
Total Energy	-805.18235021939495	Eh
Nuclear Repulsion	1472.79468419634600	Eh
Electronic Energy	-2277.97703441574095	Eh
One Electron Energy	-3997.60602350723684	Eh
Two Electron Energy	1719.62898909149590	Eh
Potential Energy	-1609.71922003683585	Eh
Kinetic Energy	804.53686981744090	Eh
Virial Ratio	2.00080230058580
DLPNO-CCSD(T) CCSD Energy	-808.643702	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.80265579
T1 diagnostic	0.009468139

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-31.185219544	29.121472404	-2.063747140
y	-7.150373832	4.434148286	-2.716225546
z	8.729758566	-7.655879794	1.073878772
μ [Debye]			9.090312998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.18235022	Eh
Final Single Point Energy	-808.80265579	Eh
Nuclear Repulsion	1472.7946842	Eh
DLPNO-CCSD(T) CCSD Energy	-808.643702	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.80265579

Report data

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