DIBipy-flip-TS_MeCN_sp

Title:	DIBipy-flip-TS_MeCN_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292190
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C15H20N4
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

39
DIBipy-flip-TS_MeCN_sp
C	-1.355346	-1.570038	-1.815704
N	-1.774570	-0.258381	-1.310626
C	-2.482435	0.516099	-2.336404
C	-1.306450	0.240865	-0.188296
N	-0.671703	-0.733314	0.676847
C	-1.547861	-1.474486	1.396130
C	-1.105704	-2.433270	2.264051
C	0.263152	-2.634969	2.385211
C	1.139310	-1.863936	1.644690
C	0.676213	-0.886718	0.781090
C	1.565465	-0.026962	-0.012145
N	0.980558	0.628394	-1.005826
C	1.702202	1.424861	-1.772304
C	3.066527	1.603434	-1.576819
C	3.678690	0.929155	-0.534319
C	2.920272	0.094720	0.273100
N	-1.509571	1.412205	0.379523
C	-2.153661	2.554987	-0.277939
C	-0.811437	1.810885	1.608696
H	-2.228655	-2.070637	-2.225190
H	-0.927850	-2.218354	-1.062113
H	-0.621771	-1.420680	-2.607598
H	-1.952684	1.429333	-2.587552
H	-3.503284	0.729113	-2.033388
H	-2.522386	-0.093509	-3.232537
H	-2.597957	-1.266019	1.243903
H	-1.824191	-3.010750	2.825811
H	0.647941	-3.393896	3.052168
H	2.201287	-2.034383	1.730206
H	1.180131	1.937948	-2.569930
H	3.626852	2.261786	-2.225318
H	4.735554	1.051433	-0.341845
H	3.385272	-0.420153	1.101401
H	-2.360710	3.293052	0.489201
H	-3.099731	2.284607	-0.726459
H	-1.489323	3.003356	-1.014088
H	0.076767	2.388345	1.351673
H	-1.483228	2.436170	2.188540
H	-0.527088	0.977800	2.239563

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
C1	N2	1.466730
C1	H22	1.089741
C1	H20	1.086714
C1	H21	1.082112
N2	C3	1.467349
N2	C4	1.314537
C3	H24	1.085968
C3	H23	1.085222
C3	H25	1.084561
C4	N5	1.449276
C4	N17	1.317465
N5	C10	1.360616
N5	C6	1.354384
C6	C7	1.366769
C6	H26	1.081357
C7	C8	1.388931
C7	H27	1.079482
C8	C9	1.382214
C8	H28	1.081140
C9	C10	1.383914
C9	H29	1.078963
C10	C11	1.469412
C11	C16	1.389846
C11	N12	1.326277
N12	C13	1.320083
C13	C14	1.389779
C13	H30	1.082600
C14	C15	1.384269
C14	H31	1.080714
C15	C16	1.386869
C15	H32	1.081184
C16	H33	1.080464
N17	C19	1.468742
N17	C18	1.467331
C18	H36	1.088253
C18	H34	1.084487
C18	H35	1.081353
C19	H37	1.090150
C19	H38	1.085589
C19	H39	1.082995

Solvation input


CPCM Dielectric	-0.24850465Eh
Parameters:
Epsilon	36.6000
Refrac	1.3440
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-797.42299585	Eh
Nuclear Repulsion	1528.09154527	Eh
Electronic Energy	-2325.51454112	Eh
One Electron Energy	-4077.79330885	Eh
Two Electron Energy	1752.27876772	Eh
Potential Energy	-1593.88968802	Eh
Kinetic Energy	796.46669216	Eh
Virial Ratio	2.00120068
DLPNO-CCSD(T) CCSD Energy	-800.75274956	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-800.91301622
T1 diagnostic	0.011852215

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-8.72739	7.20970	-1.51769
y	5.50776	-6.22099	-0.71323
z	-4.13824	5.13877	1.00053
μ [Debye]			4.96344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.42299585	Eh
Final Single Point Energy	-800.91301622
CPCM Dielectric	-0.24850465	Eh
Nuclear Repulsion	1528.09154527	Eh
DLPNO-CCSD(T) CCSD Energy	-800.75274956	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-800.91301622

Report data

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