/CCSD(T)/6PPD_N2 6PPD_N2_C021

Title:	/CCSD(T)/6PPD_N2 6PPD_N2_C021
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504853
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_C021
N	4.697094	-1.920823	3.707328
N	8.520296	-4.804147	0.780848
C	2.640287	-0.745918	4.153157
C	3.849542	-0.837164	3.223678
C	1.600278	0.319311	3.797346
C	4.623846	0.474069	3.122157
C	1.044422	0.135836	2.387387
C	0.474149	0.297665	4.827527
C	5.625009	-2.588476	2.987722
C	5.828801	-2.349795	1.612677
C	6.419885	-3.572645	3.609806
C	7.519525	-4.031181	1.545980
C	6.766634	-3.066641	0.902525
C	7.354487	-4.286453	2.896649
C	9.580500	-4.018922	0.106324
C	10.323774	-3.125444	0.853610
C	9.790159	-4.218545	-1.242484
C	11.323255	-2.412001	0.214648
C	10.791806	-3.491684	-1.870671
C	11.555551	-2.594117	-1.142700
H	2.149220	-1.724542	4.172762
H	3.002557	-0.554013	5.170465
H	3.492784	-1.125926	2.231162
H	2.079537	1.301768	3.852574
H	4.028648	1.244596	2.633040
H	5.542704	0.349158	2.548229
H	4.895844	0.833401	4.116242
H	1.809008	0.255919	1.617631
H	0.264093	0.869174	2.182810
H	0.602864	-0.857361	2.270178
H	-0.255639	1.082076	4.625637
H	-0.053471	-0.659111	4.807264
H	0.854256	0.448473	5.839238
H	5.250887	-1.596008	1.099383
H	6.289188	-3.773542	4.665410
H	6.914312	-2.857627	-0.150530
H	7.948516	-5.040642	3.402073
H	8.049931	-5.370431	0.074851
H	10.118829	-2.976400	1.906270
H	9.190060	-4.924231	-1.806072
H	11.919846	-1.707919	0.778509
H	10.970448	-3.630495	-2.928125
H	12.335830	-2.029331	-1.634846
H	4.644915	-2.126758	4.689383
H	8.956276	-5.468978	1.419747

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	1.350785
N1	H44	1.004771
N1	C4	1.458279
N2	C12	1.477987
N2	H45	1.019937
N2	C15	1.481754
N2	H38	1.019977
C3	H22	1.096806
C3	H21	1.095096
C3	C4	1.527925
C3	C5	1.530664
C4	H23	1.093503
C4	C6	1.526167
C5	H24	1.094514
C5	C8	1.526404
C5	C7	1.526638
C6	H25	1.089591
C6	H26	1.090549
C6	H27	1.091470
C7	H28	1.091575
C7	H30	1.093230
C7	H29	1.090206
C8	H33	1.091230
C8	H31	1.090253
C8	H32	1.092801
C9	C11	1.409754
C9	C10	1.410407
C10	C13	1.377576
C10	H34	1.079653
C11	H35	1.082470
C11	C14	1.375353
C12	C14	1.384452
C12	C13	1.382468
C13	H36	1.083707
C14	H37	1.084954
C15	C17	1.379525
C15	C16	1.381736
C16	H39	1.082732
C16	C18	1.384282
C17	H40	1.084317
C17	C19	1.387891
C18	H41	1.081477
C18	C20	1.389072
C19	C20	1.385235
C19	H42	1.081384
C20	H43	1.081678

Total SCF energy

	Value	Units
Total Energy	-805.17125902207863	Eh
Nuclear Repulsion	1452.15122908159856	Eh
Electronic Energy	-2257.32248810367719	Eh
One Electron Energy	-3956.53975489270761	Eh
Two Electron Energy	1699.21726678903042	Eh
Potential Energy	-1609.69451241464208	Eh
Kinetic Energy	804.52325339256345	Eh
Virial Ratio	2.00080545295215
DLPNO-CCSD(T) CCSD Energy	-808.63309603	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.79197672
T1 diagnostic	0.009631417

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-27.166863899	29.960375812	2.793511913
y	16.082136263	-18.467044217	-2.384907954
z	10.055705651	-11.304683213	-1.248977561
μ [Debye]			9.861206544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.17125902	Eh
Final Single Point Energy	-808.79197672	Eh
Nuclear Repulsion	1452.15122908	Eh
DLPNO-CCSD(T) CCSD Energy	-808.63309603	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.79197672

Report data

Creative Commons License

This HTML file

Creative Commons License