7_Py_sp

Title:	7_Py_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292086
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C10H18N3
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

31
7_Py_sp
C	-2.400012	1.154780	-1.730426
N	-1.074113	1.133956	-1.124736
C	-0.997467	0.275709	0.016026
N	-1.565535	-0.996277	-0.183533
C	-1.036849	-1.817319	-1.254967
C	-1.832004	-1.748985	1.023190
N	0.492063	0.157320	0.395050
C	1.416506	-0.009957	-0.559949
C	2.726807	-0.266111	-0.226387
C	3.082964	-0.347513	1.111958
C	2.110394	-0.163579	2.083012
C	0.815129	0.088209	1.691801
C	-0.645517	2.490633	-0.812432
H	-3.172645	1.529295	-1.046940
H	-2.367835	1.816794	-2.594295
H	-2.699614	0.170788	-2.077776
H	-1.452030	0.717775	0.914506
H	-0.879053	-1.232010	-2.158582
H	-0.091951	-2.309979	-0.990738
H	-1.759360	-2.599138	-1.487778
H	-2.312297	-1.115329	1.768654
H	-2.514875	-2.565773	0.791122
H	-0.931398	-2.189794	1.471693
H	1.078378	0.091917	-1.580668
H	3.455226	-0.394100	-1.013379
H	4.107601	-0.546363	1.394767
H	2.344770	-0.207970	3.136243
H	0.019131	0.251302	2.404931
H	-0.706174	3.097498	-1.713892
H	0.389302	2.524462	-0.474147
H	-1.271082	2.961919	-0.042621

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	N2	1.457842
C1	H14	1.097441
C1	H15	1.088838
C1	H16	1.085658
N2	C13	1.456640
N2	C3	1.429615
C3	N7	1.541549
C3	N4	1.407293
C3	H17	1.099689
N4	C5	1.449686
N4	C6	1.446981
C5	H19	1.097890
C5	H20	1.089708
C5	H18	1.088121
C6	H23	1.098435
C6	H21	1.089916
C6	H22	1.089638
N7	C8	1.339627
N7	C12	1.338175
C8	C9	1.376142
C8	H24	1.080082
C9	C10	1.387314
C9	H25	1.079968
C10	C11	1.386604
C10	H26	1.081389
C11	C12	1.376283
C11	H27	1.079907
C12	H28	1.081095
C13	H31	1.098204
C13	H30	1.089234
C13	H29	1.088391

Solvation input


CPCM Dielectric	-0.07081888Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-552.53395324	Eh
Nuclear Repulsion	873.54347001	Eh
Electronic Energy	-1426.07742325	Eh
One Electron Energy	-2466.74681484	Eh
Two Electron Energy	1040.66939159	Eh
Potential Energy	-1104.43872487	Eh
Kinetic Energy	551.90477163	Eh
Virial Ratio	2.00114002
DLPNO-CCSD(T) CCSD Energy	-554.91942588	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-555.02632966
T1 diagnostic	0.010867052

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.23390	9.70488	1.47098
y	0.00284	-0.00390	-0.00106
z	-3.09997	4.21138	1.11141
μ [Debye]			4.68617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.53395324	Eh
Final Single Point Energy	-555.02632965
CPCM Dielectric	-0.07081888	Eh
Nuclear Repulsion	873.54347001	Eh
DLPNO-CCSD(T) CCSD Energy	-554.91942588	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-555.02632966

Report data

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