/CCSD(T)/6PPD_N1 6PPD_N1_C034

Title:	/CCSD(T)/6PPD_N1 6PPD_N1_C034
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504838
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_C034
N	3.734326	-1.200807	3.159618
N	8.620147	-1.501190	0.402868
C	2.911934	-3.559877	3.032169
C	3.290672	-2.425536	3.969286
C	1.761184	-3.288748	2.055273
C	4.363944	-2.801523	4.968806
C	1.588994	-4.491033	1.130758
C	0.452199	-2.958145	2.769353
C	5.011773	-1.274992	2.435204
C	5.053603	-1.788450	1.148340
C	6.166409	-0.821404	3.048943
C	7.446312	-1.410869	1.086156
C	6.256217	-1.855340	0.482745
C	7.374206	-0.888952	2.388249
C	9.886273	-1.041863	0.859340
C	10.925531	-1.946977	1.025144
C	10.094567	0.309993	1.105223
C	12.172365	-1.499057	1.434245
C	11.336141	0.748675	1.535042
C	12.377626	-0.153701	1.697403
H	3.803132	-3.882825	2.487183
H	2.632580	-4.402416	3.670219
H	2.405263	-2.067459	4.498093
H	2.019911	-2.434195	1.412170
H	2.990101	-0.990021	2.495634
H	4.637962	-1.965995	5.614931
H	5.260905	-3.172803	4.474558
H	3.977606	-3.593369	5.608302
H	2.509672	-4.716940	0.590330
H	0.803628	-4.311350	0.397258
H	1.312521	-5.378833	1.703193
H	0.506231	-2.045546	3.367286
H	-0.352782	-2.817335	2.048754
H	0.160576	-3.773017	3.435404
H	4.153231	-2.129384	0.651828
H	6.138233	-0.413038	4.052922
H	6.283370	-2.247272	-0.526068
H	8.271000	-0.540554	2.879483
H	8.609590	-2.017849	-0.458203
H	10.754727	-2.999326	0.834460
H	9.287295	1.013991	0.945306
H	12.982357	-2.206344	1.554916
H	11.495763	1.801948	1.725428
H	13.349545	0.193174	2.022394
H	3.775584	-0.407084	3.795580

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	1.470425
N1	H45	1.017913
N1	H25	1.019400
N1	C4	1.533738
N2	C15	1.422119
N2	H39	1.004237
N2	C12	1.361223
C3	H21	1.093407
C3	H22	1.093169
C3	C5	1.533643
C3	C4	1.519329
C4	C6	1.514041
C4	H23	1.091698
C5	C7	1.526390
C5	C8	1.527302
C5	H24	1.100355
C6	H26	1.091178
C6	H28	1.088684
C6	H27	1.089343
C7	H29	1.091212
C7	H30	1.089545
C7	H31	1.091929
C8	H33	1.089534
C8	H34	1.092101
C8	H32	1.092374
C9	C10	1.386149
C9	C11	1.384053
C10	C13	1.376144
C10	H35	1.083250
C11	C14	1.378352
C11	H36	1.084219
C12	C13	1.406409
C12	C14	1.404650
C13	H37	1.082613
C14	H38	1.080246
C15	C17	1.389734
C15	C16	1.388085
C16	C18	1.386575
C16	H40	1.083039
C17	C19	1.385169
C17	H41	1.082993
C18	H42	1.082083
C18	C20	1.386134
C19	H43	1.082178
C19	C20	1.387564
C20	H44	1.081928

Total SCF energy

	Value	Units
Total Energy	-805.17934456272314	Eh
Nuclear Repulsion	1481.81940441032475	Eh
Electronic Energy	-2286.99874897304790	Eh
One Electron Energy	-4015.45837595816192	Eh
Two Electron Energy	1728.45962698511403	Eh
Potential Energy	-1609.71827840365904	Eh
Kinetic Energy	804.53893384093601	Eh
Virial Ratio	2.00079599717907
DLPNO-CCSD(T) CCSD Energy	-808.64345846	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.80273963
T1 diagnostic	0.009506103

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-30.289224992	27.203856803	-3.085368189
y	-11.332857877	11.351487281	0.018629404
z	8.244446013	-6.969052866	1.275393146
μ [Debye]			8.486131172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-805.17934456	Eh
Final Single Point Energy	-808.80273963	Eh
Nuclear Repulsion	1481.81940441	Eh
DLPNO-CCSD(T) CCSD Energy	-808.64345846	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-808.80273963

Report data

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