8_gas_sp

Title:	8_gas_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292154
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C10H18N3
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

31
8_gas_sp
C	-0.277197	-1.975203	-1.692079
N	-1.147816	-1.182979	-0.834008
C	-2.498326	-1.700435	-0.676650
C	-0.738114	-0.059056	-0.242330
N	-1.574413	0.962834	-0.048360
C	-1.489795	1.830414	1.118904
C	-2.649794	1.277468	-0.975973
N	0.543452	0.044666	0.167749
C	1.257608	1.259026	0.051216
C	2.516172	1.377819	0.448883
C	3.300156	0.267981	1.068259
C	2.472021	-0.970346	1.168795
C	1.219666	-1.055104	0.744309
H	-0.793920	-2.169029	-2.632358
H	0.644345	-1.445299	-1.915264
H	-0.030220	-2.933909	-1.235549
H	-3.000853	-1.233582	0.166070
H	-3.099190	-1.558925	-1.575750
H	-2.438377	-2.770034	-0.475854
H	-1.188043	2.841122	0.843054
H	-2.472395	1.884653	1.588474
H	-0.786521	1.442128	1.849694
H	-2.645919	2.351512	-1.161373
H	-2.503122	0.775712	-1.928305
H	-3.627286	1.007548	-0.574644
H	0.728595	2.065444	-0.433443
H	3.002106	2.331094	0.292506
H	4.206793	0.076557	0.484350
H	3.660930	0.560085	2.060257
H	2.903367	-1.846240	1.633783
H	0.629199	-1.949874	0.869980

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	1.456668
C1	H14	1.090273
C1	H16	1.090199
C1	H15	1.086209
N2	C3	1.454785
N2	C4	1.334594
C3	H18	1.090616
C3	H19	1.089933
C3	H17	1.086583
C4	N8	1.349568
C4	N5	1.334646
N5	C6	1.456832
N5	C7	1.454615
C6	H21	1.090386
C6	H20	1.090265
C6	H22	1.086008
C7	H25	1.090602
C7	H23	1.089935
C7	H24	1.086374
N8	C13	1.413924
N8	C9	1.413601
C9	C10	1.325230
C9	H26	1.079379
C10	C11	1.493318
C10	H27	1.081350
C11	C12	1.493107
C11	H28	1.095255
C11	H29	1.095236
C12	C13	1.325053
C12	H30	1.081417
C13	H31	1.079378

Total SCF energy

	Value	Units
Total Energy	-552.46048192	Eh
Nuclear Repulsion	864.19674418	Eh
Electronic Energy	-1416.65722610	Eh
One Electron Energy	-2448.30113017	Eh
Two Electron Energy	1031.64390407	Eh
Potential Energy	-1104.35754564	Eh
Kinetic Energy	551.89706372	Eh
Virial Ratio	2.00102088
DLPNO-CCSD(T) CCSD Energy	-554.84465522	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-554.9492364
T1 diagnostic	0.011281857

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.40145	5.29309	-1.10836
y	-0.53670	0.44583	-0.09088
z	-2.01573	1.66482	-0.35091
μ [Debye]			2.96407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.46048192	Eh
Final Single Point Energy	-554.9492364
Nuclear Repulsion	864.19674418	Eh
DLPNO-CCSD(T) CCSD Energy	-554.84465522	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-554.9492364

Report data

Creative Commons License

This HTML file

Creative Commons License