/CCSD(T)/IPPD_N2 IPPD_N2_C0

Title:	/CCSD(T)/IPPD_N2 IPPD_N2_C0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504782
Program:	Orca 6.0.0 - RELEASE
Author:	Hail, Mylena
Formula:	C15H19N2
Calculation type:	Single point
Method:	DLPNO-CCSD(T) ( Grid 0.1 )

JOB |

Atomic coordinates [Å]

36
/CCSD(T)/IPPD_N2 IPPD_N2_C0
N	3.157310	-2.784798	0.326084
N	4.814658	2.310547	-1.342301
C	1.822171	-3.360268	0.215831
C	3.531400	-1.556887	-0.097985
C	1.510620	-3.805811	-1.210416
C	1.710239	-4.512355	1.202640
C	4.371149	0.970321	-0.905929
C	2.616423	-0.625794	-0.621203
C	4.886277	-1.168359	0.000083
C	3.039713	0.627741	-1.018171
C	5.302443	0.077992	-0.394738
C	5.477329	3.147284	-0.314339
C	6.719093	3.677476	-0.597391
C	4.824589	3.371013	0.882686
C	7.333795	4.470077	0.361784
C	5.447520	4.168408	1.827410
C	6.697862	4.714978	1.567859
H	1.108207	-2.588153	0.517929
H	3.886100	-3.400122	0.641719
H	2.174805	-4.619239	-1.506915
H	1.637102	-2.992726	-1.925981
H	0.483031	-4.162312	-1.283338
H	2.427278	-5.300586	0.959947
H	1.892876	-4.177985	2.223702
H	0.714821	-4.951479	1.159662
H	1.571797	-0.879677	-0.720159
H	5.609480	-1.867093	0.401229
H	2.314041	1.328111	-1.418445
H	6.344779	0.356244	-0.293895
H	3.999508	2.808170	-1.700370
H	7.210409	3.483353	-1.544334
H	3.859766	2.921797	1.081904
H	8.308774	4.892835	0.161616
H	4.956124	4.359751	2.771604
H	7.179121	5.333443	2.313450
H	5.451469	2.221145	-2.134126

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	1.351867
N1	H19	1.004681
N1	C3	1.458053
N2	H30	1.019957
N2	C12	1.481880
N2	C7	1.477608
N2	H36	1.020053
C3	C5	1.526353
C3	C6	1.521061
C3	H18	1.094152
C4	C8	1.406369
C4	C9	1.412892
C5	H21	1.090476
C5	H22	1.090115
C5	H20	1.091200
C6	H24	1.089829
C6	H25	1.088822
C6	H23	1.092865
C7	C11	1.387399
C7	C10	1.379377
C8	C10	1.381343
C8	H26	1.079580
C9	H27	1.082668
C9	C11	1.372031
C10	H28	1.085052
C11	H29	1.083539
C12	C14	1.381663
C12	C13	1.379565
C13	C15	1.387837
C13	H31	1.084332
C14	C16	1.384336
C14	H32	1.082759
C15	C17	1.385281
C15	H33	1.081377
C16	C17	1.389050
C16	H34	1.081473
C17	H35	1.081672

Total SCF energy

	Value	Units
Total Energy	-688.02826432597612	Eh
Nuclear Repulsion	1120.12966020634940	Eh
Electronic Energy	-1808.15792453232552	Eh
One Electron Energy	-3138.81705637028927	Eh
Two Electron Energy	1330.65913183796374	Eh
Potential Energy	-1375.47867810361299	Eh
Kinetic Energy	687.45041377763687	Eh
Virial Ratio	2.00084057051499
DLPNO-CCSD(T) CCSD Energy	-690.93070366	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-691.06753662
T1 diagnostic	0.009901567

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-9.139336572	9.817037508	0.677700936
y	-15.304864347	16.942648055	1.637783708
z	0.011580926	-0.922073577	-0.910492651
μ [Debye]			5.064886282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-688.02826433	Eh
Final Single Point Energy	-691.06753662	Eh
Nuclear Repulsion	1120.12966021	Eh
DLPNO-CCSD(T) CCSD Energy	-690.93070366	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-691.06753662

Report data

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