/CCSD(T)/DPPD DPPD_C3

Title:	/CCSD(T)/DPPD DPPD_C3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504911
Program:	Orca 6.0.0 - RELEASE
Author:	Hail, Mylena
Formula:	C18H17N2
Calculation type:	Single point
Method:	DLPNO-CCSD(T) ( Grid 0.1 )

JOB |

Atomic coordinates [Å]

37
/CCSD(T)/DPPD DPPD_C3
N	4.551069	2.456717	2.058624
N	2.547928	-2.084653	-0.567633
C	4.032934	1.262459	1.357483
C	3.055747	-0.992847	0.066579
C	4.922227	0.326106	0.860745
C	4.440297	-0.793379	0.220307
C	2.667124	1.102995	1.214219
C	2.181720	-0.016134	0.573859
C	5.503406	3.299332	1.298431
C	3.301010	-3.175689	-1.082311
C	6.734749	3.570128	1.858274
C	4.057654	-3.970326	-0.229470
C	5.120558	3.786187	0.063275
C	3.248340	-3.465373	-2.438815
C	7.622280	4.367416	1.149164
C	4.775329	-5.039401	-0.740130
C	6.014133	4.584644	-0.629671
C	3.950862	-4.550259	-2.940686
C	7.260657	4.873138	-0.088711
C	4.721201	-5.333185	-2.095128
H	5.992026	0.471671	0.952614
H	5.134308	-1.518447	-0.179237
H	1.971386	1.840409	1.600207
H	1.112550	-0.144990	0.464405
H	3.752891	3.027096	2.337616
H	1.564305	-2.079155	-0.770391
H	7.010749	3.172358	2.828496
H	4.069819	-3.756494	0.832137
H	4.154523	3.537011	-0.357637
H	2.658629	-2.839856	-3.097557
H	8.594092	4.589407	1.568288
H	5.363839	-5.656642	-0.073967
H	5.737134	4.979263	-1.597718
H	3.901436	-4.777796	-3.997412
H	7.954233	5.494503	-0.639048
H	5.273832	-6.175583	-2.489483
H	5.004203	2.174547	2.927843

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	1.481499
N1	H37	1.020045
N1	H25	1.019930
N1	C3	1.478619
N2	C4	1.360935
N2	C10	1.422106
N2	H26	1.004318
C3	C7	1.382530
C3	C5	1.383600
C4	C8	1.405427
C4	C6	1.407266
C5	H21	1.083558
C5	C6	1.376831
C6	H22	1.080283
C7	H23	1.084812
C7	C8	1.377726
C8	H24	1.082455
C9	C13	1.381742
C9	C11	1.379478
C10	C12	1.389711
C10	C14	1.388090
C11	C15	1.387882
C11	H27	1.084310
C12	H28	1.082997
C12	C16	1.385190
C13	C17	1.384263
C13	H29	1.082811
C14	H30	1.083038
C14	C18	1.386503
C15	H31	1.081371
C15	C19	1.385229
C16	H32	1.082175
C16	C20	1.387537
C17	C19	1.389132
C17	H33	1.081465
C18	H34	1.082075
C18	C20	1.386133
C19	H35	1.081671
C20	H36	1.081920

Total SCF energy

	Value	Units
Total Energy	-800.50268724906846	Eh
Nuclear Repulsion	1357.27223675222012	Eh
Electronic Energy	-2157.77492400128858	Eh
One Electron Energy	-3762.00806198616328	Eh
Two Electron Energy	1604.23313798487470	Eh
Potential Energy	-1600.33354376371881	Eh
Kinetic Energy	799.83085651465046	Eh
Virial Ratio	2.00083996601150
DLPNO-CCSD(T) CCSD Energy	-803.79360699	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-803.95836482
T1 diagnostic	0.009989964

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	2.111705364	-1.937207390	0.174497974
y	1.853147913	1.192544565	3.045692478
z	0.164666898	1.686704093	1.851370991
μ [Debye]			9.070432700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-800.50268725	Eh
Final Single Point Energy	-803.95836482	Eh
Nuclear Repulsion	1357.27223675	Eh
DLPNO-CCSD(T) CCSD Energy	-803.79360699	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-803.95836482

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