7_Py_gas_sp

Title:	7_Py_gas_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292150
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_gas_sp
C	-1.516168	2.166506	-0.766034
N	-1.625406	0.894176	-0.087526
C	-0.843982	-0.146844	-0.600113
N	-1.246596	-1.448477	-0.191257
C	-0.515141	-2.499165	-0.886969
C	-2.685411	-1.674833	-0.308112
N	0.645068	0.020528	-0.158006
C	1.033654	-0.407316	1.049461
C	2.296180	-0.123584	1.520818
C	3.165586	0.612751	0.729642
C	2.744069	1.040197	-0.520736
C	1.470315	0.726813	-0.937966
C	-1.764980	1.011168	1.349585
H	-1.556381	2.029394	-1.846484
H	-2.361970	2.794772	-0.490987
H	-0.602308	2.722331	-0.514848
H	-0.783106	-0.029534	-1.694206
H	-0.843438	-3.467096	-0.515147
H	-0.680800	-2.483302	-1.972370
H	0.558078	-2.441494	-0.708923
H	-2.906158	-2.664543	0.086463
H	-3.035150	-1.638053	-1.346393
H	-3.257410	-0.953174	0.265491
H	0.313275	-0.998725	1.596817
H	2.589883	-0.485243	2.495302
H	4.162100	0.844570	1.079942
H	3.393082	1.605199	-1.173430
H	1.093035	1.023616	-1.906774
H	-0.909476	1.508216	1.826267
H	-2.650316	1.604905	1.573926
H	-1.902142	0.036545	1.813028

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	1.446074
C1	H16	1.098716
C1	H14	1.089857
C1	H15	1.088922
N2	C13	1.448605
N2	C3	1.398961
C3	N7	1.562287
C3	N4	1.422501
C3	H17	1.102047
N4	C6	1.461192
N4	C5	1.457047
C5	H19	1.098085
C5	H20	1.089415
C5	H18	1.087622
C6	H22	1.096220
C6	H21	1.088092
C6	H23	1.084894
N7	C8	1.338666
N7	C12	1.337239
C8	C9	1.377190
C8	H24	1.080883
C9	C10	1.387089
C9	H25	1.080129
C10	C11	1.387023
C10	H26	1.081430
C11	C12	1.376495
C11	H27	1.080025
C12	H28	1.081213
C13	H29	1.098258
C13	H30	1.089345
C13	H31	1.087880

Total SCF energy

	Value	Units
Total Energy	-552.46488076	Eh
Nuclear Repulsion	872.16433524	Eh
Electronic Energy	-1424.62921600	Eh
One Electron Energy	-2464.32840192	Eh
Two Electron Energy	1039.69918591	Eh
Potential Energy	-1104.37196616	Eh
Kinetic Energy	551.90708540	Eh
Virial Ratio	2.00101067
DLPNO-CCSD(T) CCSD Energy	-554.85076632	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-554.95781713
T1 diagnostic	0.010893562

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.81159	10.17293	1.36134
y	-0.93325	1.28254	0.34929
z	-1.34618	1.30884	-0.03734
μ [Debye]			3.57360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.46488076	Eh
Nuclear Repulsion	872.16433524	Eh
DLPNO-CCSD(T) CCSD Energy	-554.85076632	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-554.95781713

Report data

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