/CCSD(T)/DPPD DPPD_C0

Title:	/CCSD(T)/DPPD DPPD_C0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/504864
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_C0
N	5.585905	2.035989	2.004501
N	2.748386	-1.947780	-0.751660
C	4.845615	0.985085	1.275338
C	3.460693	-0.996989	-0.087832
C	5.465957	-0.219971	1.012412
C	4.781883	-1.209513	0.335414
C	3.542574	1.227754	0.871502
C	2.858680	0.244554	0.197774
C	5.753131	3.328320	1.298651
C	3.232124	-3.230509	-1.132169
C	5.355687	4.484074	1.938571
C	2.651274	-4.371188	-0.595522
C	6.307745	3.327592	0.033155
C	4.259614	-3.342844	-2.060893
C	5.523923	5.694726	1.281212
C	3.096866	-5.623391	-0.990584
C	6.474502	4.543308	-0.607615
C	4.715233	-4.596138	-2.435781
C	6.083121	5.722127	0.014135
C	4.133107	-5.737949	-1.904083
H	6.484327	-0.407503	1.336385
H	5.265084	-2.155906	0.141216
H	3.065557	2.180795	1.066715
H	1.841593	0.429525	-0.123787
H	5.128434	2.220854	2.897245
H	1.766975	-1.777611	-0.880163
H	4.920599	4.455886	2.931373
H	1.853529	-4.275227	0.130643
H	6.589619	2.400404	-0.449757
H	4.688135	-2.448214	-2.495505
H	5.216362	6.612432	1.763502
H	2.637081	-6.510852	-0.576005
H	6.907950	4.569086	-1.598089
H	5.515122	-4.681375	-3.159672
H	6.213312	6.667196	-0.495682
H	4.483236	-6.715862	-2.206872
H	6.506247	1.664296	2.239489

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	C3	1.477873
N1	C9	1.481995
N1	H25	1.020023
N1	H37	1.020002
N2	C4	1.360901
N2	H26	1.004310
N2	C10	1.422738
C3	C5	1.380621
C3	C7	1.385600
C4	C8	1.409049
C4	C6	1.403512
C5	H21	1.084990
C5	C6	1.380390
C6	H22	1.080211
C7	C8	1.374155
C7	H23	1.083485
C8	H24	1.082627
C9	C11	1.379575
C9	C13	1.381694
C10	C12	1.387993
C10	C14	1.389562
C11	C15	1.387841
C11	H27	1.084321
C12	C16	1.386592
C12	H28	1.083015
C13	H29	1.082744
C13	C17	1.384326
C14	H30	1.082996
C14	C18	1.385235
C15	H31	1.081380
C15	C19	1.385257
C16	H32	1.082065
C16	C20	1.386146
C17	H33	1.081471
C17	C19	1.389016
C18	C20	1.387554
C18	H34	1.082176
C19	H35	1.081674
C20	H36	1.081936

Total SCF energy

	Value	Units
Total Energy	-800.50288652593304	Eh
Nuclear Repulsion	1352.95785663653191	Eh
Electronic Energy	-2153.46074316246495	Eh
One Electron Energy	-3753.37312387561497	Eh
Two Electron Energy	1599.91238071315001	Eh
Potential Energy	-1600.33411952936308	Eh
Kinetic Energy	799.83123300343004	Eh
Virial Ratio	2.00083974405448
DLPNO-CCSD(T) CCSD Energy	-803.79408756	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-803.95881314
T1 diagnostic	0.009978770

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.699379223	-0.757200557	0.942178666
y	1.710071816	1.052148669	2.762220485
z	0.533533010	1.396668409	1.930201419
μ [Debye]			8.893838070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-800.50288653	Eh
Final Single Point Energy	-803.95881313	Eh
Nuclear Repulsion	1352.95785664	Eh
DLPNO-CCSD(T) CCSD Energy	-803.79408756	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-803.95881314

Report data

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