/CCSD(T)/DPPD DPPD_C2

Title:	/CCSD(T)/DPPD DPPD_C2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504910
Program:	Orca 6.0.0 - RELEASE
Author:	Hail, Mylena
Formula:	C18H17N2
Calculation type:	Single point
Method:	DLPNO-CCSD(T) ( Grid 0.1 )

JOB |

Atomic coordinates [Å]

37
/CCSD(T)/DPPD DPPD_C2
N	4.962456	2.338143	2.171485
N	4.738352	-2.939229	0.267122
C	4.898129	0.951281	1.664827
C	4.779275	-1.652375	0.708948
C	5.717105	-0.012425	2.223136
C	5.660001	-1.304201	1.747376
C	4.020063	0.643554	0.640885
C	3.955606	-0.647871	0.167917
C	5.348886	3.375810	1.186303
C	3.937054	-3.430720	-0.799687
C	4.521944	4.467544	1.020968
C	2.997877	-4.422145	-0.550843
C	6.524131	3.214235	0.477958
C	4.116166	-2.950013	-2.091262
C	4.890904	5.443176	0.105409
C	2.240406	-4.932817	-1.593800
C	6.881908	4.198493	-0.427256
C	3.340595	-3.447990	-3.125314
C	6.067487	5.308280	-0.613170
C	2.403983	-4.441737	-2.879672
H	6.404930	0.230552	3.026032
H	6.304297	-2.059314	2.179107
H	3.385299	1.405829	0.204551
H	3.259240	-0.891805	-0.621069
H	4.059770	2.599491	2.568029
H	5.235852	-3.623164	0.808803
H	3.603221	4.568060	1.588047
H	2.861407	-4.789781	0.458722
H	7.140117	2.334528	0.615866
H	4.871977	-2.198539	-2.283347
H	4.255409	6.305544	-0.042400
H	1.514559	-5.710885	-1.397286
H	7.798233	4.095874	-0.992412
H	3.482097	-3.071784	-4.130090
H	6.352592	6.070511	-1.325723
H	1.807375	-4.836876	-3.691127
H	5.620478	2.357943	2.950532

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	H37	1.019951
N1	C9	1.482115
N1	C3	1.477913
N1	H25	1.019996
N2	H26	1.004336
N2	C4	1.361205
N2	C10	1.421873
C3	C5	1.382447
C3	C7	1.383529
C4	C6	1.405431
C4	C8	1.407186
C5	C6	1.377786
C5	H21	1.084796
C6	H22	1.082453
C7	C8	1.376820
C7	H23	1.083686
C8	H24	1.080245
C9	C13	1.381687
C9	C11	1.379511
C10	C14	1.389722
C10	C12	1.388128
C11	H27	1.084313
C11	C15	1.387890
C12	C16	1.386473
C12	H28	1.083052
C13	C17	1.384262
C13	H29	1.082747
C14	C18	1.385191
C14	H30	1.082987
C15	C19	1.385244
C15	H31	1.081379
C16	H32	1.082064
C16	C20	1.386140
C17	H33	1.081473
C17	C19	1.389055
C18	H34	1.082187
C18	C20	1.387485
C19	H35	1.081671
C20	H36	1.081913

Total SCF energy

	Value	Units
Total Energy	-800.50265900889644	Eh
Nuclear Repulsion	1358.23858473500059	Eh
Electronic Energy	-2158.74124374389703	Eh
One Electron Energy	-3763.92047529532238	Eh
Two Electron Energy	1605.17923155142535	Eh
Potential Energy	-1600.33354507372883	Eh
Kinetic Energy	799.83088606483238	Eh
Virial Ratio	2.00083989372725
DLPNO-CCSD(T) CCSD Energy	-803.7935742	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-803.95830562
T1 diagnostic	0.009988393

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.273141666	0.912070414	0.638928748
y	2.689157446	0.132151699	2.821309145
z	-0.578269793	2.697299007	2.119029214
μ [Debye]			9.114499207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-800.50265901	Eh
Final Single Point Energy	-803.95830562	Eh
Nuclear Repulsion	1358.23858474	Eh
DLPNO-CCSD(T) CCSD Energy	-803.7935742	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-803.95830562

Report data

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