/CCSD(T)/6PPD_N2 6PPD_N2_C019

Title:	/CCSD(T)/6PPD_N2 6PPD_N2_C019
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504852
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_N2 6PPD_N2_C019
N	4.767644	-1.694729	3.402632
N	8.174550	-4.207842	-0.279574
C	2.730806	-0.763683	4.294042
C	3.701562	-0.742651	3.114396
C	1.509459	0.151110	4.173930
C	4.259245	0.648407	2.825818
C	0.676908	-0.156540	2.931819
C	0.658380	0.034301	5.435628
C	5.585481	-2.271497	2.495649
C	5.448189	-2.061815	1.111293
C	6.617033	-3.132461	2.934051
C	7.281194	-3.533897	0.685026
C	6.290563	-2.694868	0.218375
C	7.455079	-3.754734	2.043809
C	9.623713	-3.934522	-0.133524
C	10.489349	-5.004850	-0.042154
C	10.053346	-2.621690	-0.104115
C	11.847601	-4.748045	0.081399
C	11.411551	-2.381186	0.013848
C	12.304948	-3.440677	0.106942
H	2.386291	-1.793523	4.435562
H	3.284947	-0.488787	5.199767
H	3.171222	-1.111348	2.231869
H	1.858653	1.186190	4.105768
H	3.476810	1.319959	2.473714
H	5.036286	0.613417	2.061490
H	4.696410	1.078203	3.728816
H	-0.217359	0.466419	2.904077
H	0.352126	-1.200398	2.930683
H	1.224795	0.025443	2.005452
H	1.235213	0.272177	6.330875
H	-0.192948	0.714327	5.397605
H	0.267546	-0.979914	5.548965
H	4.681980	-1.403838	0.730032
H	6.747037	-3.304572	3.995004
H	6.161072	-2.520155	-0.844690
H	8.245982	-4.400003	2.407405
H	7.879237	-3.939378	-1.218213
H	10.124885	-6.025836	-0.064605
H	9.345133	-1.804373	-0.155659
H	12.543109	-5.572553	0.157744
H	11.772673	-1.362062	0.037591
H	13.364138	-3.243474	0.203073
H	4.961358	-1.872595	4.372327
H	8.037547	-5.217284	-0.227144

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	H44	1.004724
N1	C4	1.458103
N1	C9	1.350606
N2	C15	1.481927
N2	H38	1.019964
N2	H45	1.020045
N2	C12	1.477410
C3	H22	1.096803
C3	H21	1.095121
C3	C4	1.527866
C3	C5	1.530674
C4	H23	1.093642
C4	C6	1.526214
C5	H24	1.094520
C5	C8	1.526388
C5	C7	1.526640
C6	H27	1.091441
C6	H26	1.090511
C6	H25	1.089570
C7	H30	1.091537
C7	H29	1.093217
C7	H28	1.090211
C8	H31	1.091233
C8	H32	1.090248
C8	H33	1.092808
C9	C10	1.406861
C9	C11	1.413349
C10	C13	1.381178
C10	H34	1.079523
C11	H35	1.082656
C11	C14	1.371888
C12	C14	1.387550
C12	C13	1.379523
C13	H36	1.085081
C14	H37	1.083560
C15	C16	1.379593
C15	C17	1.381657
C16	C18	1.387827
C16	H39	1.084320
C17	C19	1.384369
C17	H40	1.082695
C18	C20	1.385291
C18	H41	1.081376
C19	C20	1.389009
C19	H42	1.081474
C20	H43	1.081672

Total SCF energy

	Value	Units
Total Energy	-805.17147758674446	Eh
Nuclear Repulsion	1448.04247009116852	Eh
Electronic Energy	-2253.21394767791298	Eh
One Electron Energy	-3948.32385123194672	Eh
Two Electron Energy	1695.10990355403374	Eh
Potential Energy	-1609.69460046129825	Eh
Kinetic Energy	804.52312287455379	Eh
Virial Ratio	2.00080588698293
DLPNO-CCSD(T) CCSD Energy	-808.6333273	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.79233513
T1 diagnostic	0.009628340

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-28.177470068	30.777121807	2.599651739
y	14.947624815	-16.915194199	-1.967569384
z	12.493489400	-14.509440430	-2.015951030
μ [Debye]			9.743271403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.17147759	Eh
Final Single Point Energy	-808.79233513	Eh
Nuclear Repulsion	1448.04247009	Eh
DLPNO-CCSD(T) CCSD Energy	-808.6333273	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.79233513

Report data

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