/CCSD(T)/CPPD_N2 CPPD_N2_C04

Title:	/CCSD(T)/CPPD_N2 CPPD_N2_C04
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504777
Program:	Orca 6.0.0 - RELEASE
Author:	Hail, Mylena
Formula:	C18H23N2
Calculation type:	Single point
Method:	DLPNO-CCSD(T) ( Grid 0.1 )

JOB |

Atomic coordinates [Å]

43
/CCSD(T)/CPPD_N2 CPPD_N2_C04
N	-2.547802	-0.313111	-1.530050
N	2.653993	-1.208121	0.376729
C	-3.635908	-0.234330	-0.471583
C	-3.412461	0.974994	0.419380
C	-4.989405	-0.205499	-1.164843
C	-4.539454	1.079660	1.447764
C	-6.110711	-0.096352	-0.131020
C	-5.910103	1.111674	0.778920
C	-1.178274	-0.540094	-1.049945
C	-0.806378	-1.808083	-0.633181
C	-0.283880	0.512603	-1.002649
C	0.467848	-2.016474	-0.158487
C	0.995649	0.308574	-0.529555
C	1.398533	-0.962983	-0.091055
C	3.684654	-0.242453	0.538406
C	4.872460	-0.381009	-0.166429
C	3.520474	0.816042	1.423886
C	5.895015	0.537367	0.016590
C	4.536923	1.743006	1.585788
C	5.726592	1.604212	0.885374
H	-3.525246	-1.152879	0.108970
H	-3.402132	1.880098	-0.200609
H	-2.444252	0.908628	0.916784
H	-5.125174	-1.101391	-1.777828
H	-5.032608	0.659521	-1.837379
H	-4.386188	1.971367	2.055221
H	-4.482390	0.226515	2.130608
H	-6.135896	-1.010410	0.469805
H	-7.069221	-0.037657	-0.646207
H	-6.694202	1.140895	1.535581
H	-6.009806	2.030920	0.193013
H	-2.568138	0.554896	-2.065085
H	-1.502236	-2.638507	-0.675951
H	-0.571880	1.502410	-1.339728
H	0.759251	-3.007254	0.166314
H	1.694915	1.131706	-0.510301
H	2.912947	-2.169875	0.505307
H	4.992379	-1.206212	-0.857575
H	2.602950	0.900685	1.992936
H	6.822281	0.421895	-0.529061
H	4.406371	2.566108	2.276161
H	6.523203	2.323440	1.021972
H	-2.802237	-1.048162	-2.189380

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	1.468887
N1	H43	1.019683
N1	C3	1.520044
N1	H32	1.019859
N2	C14	1.362018
N2	H37	1.004271
N2	C15	1.421589
C3	H21	1.092255
C3	C5	1.520985
C3	C4	1.518620
C4	H22	1.097135
C4	H23	1.090525
C4	C6	1.529262
C5	H24	1.093986
C5	C7	1.529062
C5	H25	1.096554
C6	H27	1.094253
C6	C8	1.525469
C6	H26	1.089787
C7	H29	1.089773
C7	H28	1.094133
C7	C8	1.525635
C8	H30	1.090046
C8	H31	1.094642
C9	C10	1.385567
C9	C11	1.382154
C10	C12	1.375650
C10	H33	1.084275
C11	H34	1.084566
C11	C13	1.379362
C12	C14	1.407325
C12	H35	1.082616
C13	C14	1.404085
C13	H36	1.080227
C15	C16	1.388119
C15	C17	1.389763
C16	H38	1.083062
C16	C18	1.386553
C17	H39	1.082974
C17	C19	1.385151
C18	H40	1.082077
C18	C20	1.386113
C19	H41	1.082199
C19	C20	1.387500
C20	H42	1.081914

Total SCF energy

	Value	Units
Total Energy	-804.02270176421735	Eh
Nuclear Repulsion	1447.72422585672848	Eh
Electronic Energy	-2251.74692762094583	Eh
One Electron Energy	-3946.41071250459254	Eh
Two Electron Energy	1694.66378488364671	Eh
Potential Energy	-1607.40926050838789	Eh
Kinetic Energy	803.38655874417054	Eh
Virial Ratio	2.00079182681503
DLPNO-CCSD(T) CCSD Energy	-807.4445886	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-807.60397071
T1 diagnostic	0.009552260

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-26.936602504	23.876819683	-3.059782821
y	3.730359869	-4.256514586	-0.526154716
z	0.289013180	-1.708612544	-1.419599365
μ [Debye]			8.677317188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-804.02270176	Eh
Final Single Point Energy	-807.60397071	Eh
Nuclear Repulsion	1447.72422586	Eh
DLPNO-CCSD(T) CCSD Energy	-807.4445886	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-807.60397071

Report data

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