Ph2CBipy_chelated_sp

Title:	Ph2CBipy_chelated_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292107
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C23H18N2
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

43
Ph2CBipy_chelated_sp
N	1.001211	0.040510	-0.918303
C	0.967942	-0.005602	-2.251370
C	2.156616	0.032067	-2.946633
C	3.358236	0.109988	-2.254459
C	3.363244	0.154296	-0.866452
C	2.150489	0.119094	-0.223520
C	1.810955	0.154888	1.180487
C	2.594638	0.256087	2.303302
C	1.955493	0.267879	3.536421
C	0.570942	0.181096	3.606534
C	-0.168099	0.086183	2.447627
N	0.471066	0.072905	1.276749
C	-0.205980	-0.012646	-0.046645
C	-1.077631	1.214484	-0.233208
C	-2.406261	1.176111	0.184632
C	-3.193745	2.312989	0.095631
C	-2.664159	3.491473	-0.409267
C	-1.338095	3.534822	-0.813517
C	-0.541803	2.403955	-0.719700
C	-0.886962	-1.355601	-0.236376
C	-1.850210	-1.492301	-1.234048
C	-2.421750	-2.730090	-1.481056
C	-2.040935	-3.836376	-0.735351
C	-1.075334	-3.704088	0.251228
C	-0.491358	-2.470823	0.497363
H	0.004142	-0.066245	-2.735662
H	2.131480	-0.000493	-4.025629
H	4.293656	0.136631	-2.795690
H	4.283120	0.214825	-0.302786
H	3.669821	0.323288	2.216081
H	2.539445	0.344664	4.442985
H	0.055681	0.186628	4.555311
H	-1.246380	0.014946	2.442414
H	-2.840614	0.265292	0.576891
H	-4.225418	2.271399	0.417179
H	-3.283590	4.375048	-0.485544
H	-0.915805	4.451277	-1.202376
H	0.492484	2.480709	-1.029269
H	-2.168336	-0.640937	-1.821833
H	-3.171378	-2.824853	-2.254710
H	-2.494516	-4.800137	-0.923863
H	-0.768834	-4.562296	0.833379
H	0.270640	-2.409837	1.263341

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
N1	C13	1.489941
N1	C6	1.345265
N1	C2	1.334279
C2	C3	1.377590
C2	H26	1.080336
C3	C4	1.388909
C3	H27	1.079780
C4	C5	1.388723
C4	H28	1.081042
C5	C6	1.373090
C5	H29	1.080535
C6	C7	1.444922
C7	C8	1.372994
C7	N12	1.345842
C8	C9	1.388966
C8	H30	1.080806
C9	C10	1.389039
C9	H31	1.081089
C10	C11	1.377772
C10	H32	1.079677
C11	N12	1.334040
C11	H33	1.080644
N12	C13	1.488987
C13	C20	1.517650
C13	C14	1.516717
C14	C15	1.393313
C14	C19	1.392346
C15	C16	1.385837
C15	H34	1.082645
C16	C17	1.387158
C16	H35	1.081421
C17	C18	1.386991
C17	H36	1.081766
C18	C19	1.386269
C18	H37	1.081402
C19	H38	1.082346
C20	C21	1.393515
C20	C25	1.392335
C21	C22	1.385566
C21	H39	1.082366
C22	C23	1.387431
C22	H40	1.081417
C23	C24	1.386803
C23	H41	1.081715
C24	C25	1.386562
C24	H42	1.081371
C25	H43	1.082166

Solvation input


CPCM Dielectric	-0.22577120Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
N	1.8600
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-990.37855679	Eh
Nuclear Repulsion	2126.67312773	Eh
Electronic Energy	-3117.05168451	Eh
One Electron Energy	-5523.99053953	Eh
Two Electron Energy	2406.93885501	Eh
Potential Energy	-1979.68697365	Eh
Kinetic Energy	989.30841686	Eh
Virial Ratio	2.00108171
DLPNO-CCSD(T) CCSD Energy	-994.44835724	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-994.66195366
T1 diagnostic	0.010954470

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-3.15767	6.90068	3.74302
y	-0.22462	0.50220	0.27758
z	-0.77650	1.68339	0.90689
μ [Debye]			9.81466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-990.37855679	Eh
Final Single Point Energy	-994.66195365
CPCM Dielectric	-0.2257712	Eh
Nuclear Repulsion	2126.67312773	Eh
DLPNO-CCSD(T) CCSD Energy	-994.44835724	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-994.66195366

Report data

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