/CCSD(T)/6PPD_N1 6PPD_N1_C011

Title:	/CCSD(T)/6PPD_N1 6PPD_N1_C011
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504828
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_C011
N	4.770027	-4.518565	2.252571
N	8.485743	-0.828397	0.233722
C	2.811022	-3.009757	2.343766
C	3.683300	-3.949569	3.160178
C	1.713955	-2.298608	3.145812
C	2.943707	-5.115416	3.786640
C	2.285239	-1.496483	4.312458
C	0.911620	-1.399912	2.209123
C	5.753077	-3.564262	1.722825
C	5.691769	-3.177929	0.395160
C	6.723328	-3.052982	2.566585
C	7.594791	-1.722227	0.746002
C	6.602097	-2.265326	-0.088386
C	7.639150	-2.141675	2.086782
C	9.515896	-0.169169	0.957897
C	10.840686	-0.351223	0.585115
C	9.200008	0.682653	2.009591
C	11.847131	0.319716	1.262728
C	10.211515	1.332569	2.697470
C	11.535980	1.155197	2.324076
H	3.444922	-2.249532	1.879125
H	2.343287	-3.579080	1.531052
H	4.235762	-3.394225	3.918525
H	1.030971	-3.054638	3.545409
H	5.256914	-5.251871	2.766730
H	3.618911	-5.794091	4.311424
H	2.383359	-5.682369	3.039966
H	2.230482	-4.744011	4.519395
H	1.494856	-0.939950	4.815028
H	3.026084	-0.772972	3.962543
H	2.759030	-2.126197	5.068243
H	0.089982	-0.922038	2.741834
H	1.541099	-0.609764	1.793210
H	0.485500	-1.963584	1.377788
H	4.933998	-3.578806	-0.268873
H	6.783720	-3.367471	3.602606
H	6.551025	-1.961665	-1.126200
H	8.406573	-1.760136	2.744380
H	8.496008	-0.717637	-0.764421
H	11.080210	-1.018906	-0.233342
H	8.162586	0.844575	2.274808
H	12.877908	0.181044	0.964178
H	9.962612	1.995372	3.515936
H	12.323132	1.673073	2.855749
H	4.313453	-4.987391	1.470316

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	H25	1.019390
N1	C4	1.525937
N1	H45	1.019892
N1	C9	1.468915
N2	H39	1.004322
N2	C12	1.362042
N2	C15	1.421347
C3	C5	1.533808
C3	H21	1.093464
C3	C4	1.520080
C3	H22	1.097000
C4	C6	1.516130
C4	H23	1.090280
C5	C7	1.526707
C5	C8	1.526035
C5	H24	1.094407
C6	H26	1.091741
C6	H28	1.087916
C6	H27	1.092221
C7	H31	1.091892
C7	H29	1.089500
C7	H30	1.093051
C8	H33	1.092502
C8	H32	1.089602
C8	H34	1.091065
C9	C11	1.383736
C9	C10	1.384090
C10	C13	1.376720
C10	H35	1.084370
C11	H36	1.084385
C11	C14	1.378195
C12	C14	1.405559
C12	C13	1.405917
C13	H37	1.082532
C14	H38	1.080252
C15	C16	1.388229
C15	C17	1.389765
C16	C18	1.386452
C16	H40	1.083072
C17	H41	1.082960
C17	C19	1.385177
C18	H42	1.082064
C18	C20	1.386111
C19	C20	1.387477
C19	H43	1.082196
C20	H44	1.081887

Total SCF energy

	Value	Units
Total Energy	-805.18235272078164	Eh
Nuclear Repulsion	1474.15377220922119	Eh
Electronic Energy	-2279.33612493000282	Eh
One Electron Energy	-4000.30340682407223	Eh
Two Electron Energy	1720.96728189406940	Eh
Potential Energy	-1609.71972951183193	Eh
Kinetic Energy	804.53737679105029	Eh
Virial Ratio	2.00080167304632
DLPNO-CCSD(T) CCSD Energy	-808.64382793	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.80281546
T1 diagnostic	0.009487418

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-30.318848583	28.183582147	-2.135266436
y	-7.622600795	4.706438485	-2.916162309
z	10.367747413	-10.071674358	0.296073055
μ [Debye]			9.217663061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.18235272	Eh
Final Single Point Energy	-808.80281546	Eh
Nuclear Repulsion	1474.15377221	Eh
DLPNO-CCSD(T) CCSD Energy	-808.64382793	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.80281546

Report data

Creative Commons License

This HTML file

Creative Commons License