/CCSD(T)/DNPD DNPD_C02

Title:	/CCSD(T)/DNPD DNPD_C02
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504866
Program:	Orca 6.0.0 - RELEASE
Author:	Hail, Mylena
Formula:	C26H21N2
Calculation type:	Single point
Method:	DLPNO-CCSD(T) ( Grid 0.1 )

JOB |

Atomic coordinates [Å]

49
/CCSD(T)/DNPD DNPD_C02
N	5.644194	-0.135103	2.558566
N	11.187658	-0.731169	1.873403
C	4.620731	-0.382311	1.605217
C	11.790924	-0.001616	0.737475
C	3.552150	0.055071	-0.517441
C	13.039910	-0.014952	-1.305346
C	2.555927	-0.903451	-0.213583
C	12.917473	1.395234	-1.363503
C	6.984321	-0.279015	2.361815
C	9.727159	-0.570885	2.041068
C	4.573813	0.308177	0.427478
C	12.454325	-0.704999	-0.215934
C	3.628620	-1.341817	1.909486
C	11.648336	1.396058	0.701026
C	2.620258	-1.585109	1.025469
C	12.211745	2.073667	-0.337897
C	7.521922	-0.754588	1.151831
C	8.882653	-0.895495	0.994677
C	7.871791	0.044085	3.402681
C	9.232351	-0.103133	3.244079
C	3.486351	0.747064	-1.751316
C	13.740004	-0.694275	-2.328279
C	1.526387	-1.147586	-1.153919
C	13.502548	2.088529	-2.448103
C	2.481141	0.490940	-2.636991
C	14.293344	0.003973	-3.361819
C	1.490175	-0.468304	-2.336120
C	14.173707	1.408103	-3.422120
H	5.316790	1.067637	0.213359
H	12.546105	-1.784958	-0.161777
H	5.343485	0.046985	3.499626
H	11.417078	-1.719775	1.772346
H	3.682952	-1.881056	2.847107
H	11.092534	1.914063	1.472234
H	1.857644	-2.317211	1.261283
H	12.120035	3.151106	-0.390395
H	6.861654	-1.019255	0.339071
H	9.278881	-1.253384	0.051878
H	7.482760	0.415832	4.341985
H	9.895739	0.152409	4.063515
H	4.244529	1.486507	-1.980257
H	13.832963	-1.772345	-2.281461
H	0.765705	-1.881968	-0.918350
H	13.410500	3.166461	-2.493621
H	2.437538	1.025925	-3.576856
H	14.829413	-0.519474	-4.142396
H	0.698587	-0.660038	-3.048640
H	14.619596	1.945369	-4.248666
H	11.636959	-0.429831	2.738115

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	C9	1.362117
N1	H31	1.004577
N1	C3	1.420374
N2	C4	1.478685
N2	H49	1.020001
N2	H32	1.019896
N2	C10	1.478804
C3	C13	1.413335
C3	C11	1.366032
C4	C14	1.405401
C4	C12	1.357880
C5	C21	1.416203
C5	C11	1.414472
C5	C7	1.415470
C6	C22	1.413507
C6	C12	1.416296
C6	C8	1.416685
C7	C15	1.415643
C7	C23	1.415552
C8	C16	1.417812
C8	C24	1.413976
C9	C19	1.405489
C9	C17	1.406857
C10	C18	1.383292
C10	C20	1.382339
C11	H29	1.083809
C12	H30	1.085204
C13	C15	1.362891
C13	H33	1.082988
C14	C16	1.362331
C14	H34	1.082593
C15	H35	1.083126
C16	H36	1.082609
C17	C18	1.377004
C17	H37	1.080084
C18	H38	1.083490
C19	H39	1.082512
C19	C20	1.377662
C20	H40	1.084832
C21	H41	1.083524
C21	C25	1.363989
C22	H42	1.083083
C22	C26	1.364529
C23	H43	1.083257
C23	C27	1.363941
C24	C28	1.364604
C24	H44	1.082812
C25	H45	1.082338
C25	C27	1.411625
C26	C28	1.410507
C26	H46	1.081974
C27	H47	1.082154
C28	H48	1.081966

Total SCF energy

	Value	Units
Total Energy	-1105.90865199206337	Eh
Nuclear Repulsion	2205.29975764122719	Eh
Electronic Energy	-3311.20840963329056	Eh
One Electron Energy	-5860.56962677560568	Eh
Two Electron Energy	2549.36121714231513	Eh
Potential Energy	-2210.93718942415126	Eh
Kinetic Energy	1105.02853743208766	Eh
Virial Ratio	2.00079646319544
DLPNO-CCSD(T) CCSD Energy	-1110.4389253	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1110.67150762
T1 diagnostic	0.010004154

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	2.457300600	1.313359336	3.770659936
y	-0.215794761	-0.305752642	-0.521547403
z	-1.445412063	3.175254179	1.729842116
μ [Debye]			10.627707546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1105.90865199	Eh
Final Single Point Energy	-1110.67150762	Eh
Nuclear Repulsion	2205.29975764	Eh
DLPNO-CCSD(T) CCSD Energy	-1110.4389253	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1110.67150762

Report data

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