dodine_CONF67_gas

Title:	dodine_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401960
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H29N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
dodine_CONF67_gas
N	-0.318529	1.876961	-0.917661
N	0.232498	3.930305	0.160613
N	1.864698	2.577674	-0.717978
C	-1.230875	-2.752723	0.296439
C	-0.384168	-2.627866	-0.965685
C	-2.657657	-2.232562	0.134653
C	1.009568	-3.239559	-0.834643
C	-2.763654	-0.756033	-0.241011
C	1.919458	-2.553528	0.182743
C	-2.131013	0.183280	0.779528
C	2.319665	-1.133994	-0.208048
C	-2.353826	1.661154	0.475554
C	3.134563	-0.413952	0.865210
C	-1.731374	2.130291	-0.841801
C	2.301813	0.016962	2.066165
C	0.507659	2.750865	-0.505741
H	-0.746536	-2.231749	1.126934
H	-1.272634	-3.805767	0.594104
H	-0.301404	-1.577162	-1.257766
H	-0.907704	-3.122911	-1.790135
H	-3.203842	-2.402195	1.068141
H	-3.169829	-2.829938	-0.626364
H	1.499771	-3.224742	-1.813359
H	0.908395	-4.295975	-0.565933
H	-2.312357	-0.594345	-1.223218
H	-3.822723	-0.500604	-0.354555
H	1.438300	-2.554254	1.164730
H	2.829084	-3.150498	0.302535
H	-2.542037	-0.037630	1.770181
H	-1.056345	-0.002858	0.846021
H	1.429598	-0.537694	-0.436733
H	2.899221	-1.183602	-1.135825
H	-1.947318	2.257285	1.299126
H	-3.428279	1.871856	0.446283
H	3.611364	0.468458	0.428125
H	3.958061	-1.055241	1.194369
H	-2.211733	1.605088	-1.671201
H	-1.995757	3.190549	-0.991948
H	1.477985	0.664129	1.757929
H	1.866130	-0.836671	2.586250
H	2.902484	0.564023	2.793797
H	0.831090	4.706464	-0.069332
H	-0.736322	4.191507	0.221207
H	2.448111	2.787815	0.076962
H	2.068957	1.671422	-1.108033

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C14	1.437380
N1	C16	1.271209
N2	H42	1.006782
N2	C16	1.382324
N2	H43	1.005241
N3	H44	1.008196
N3	H45	1.007550
N3	C16	1.384411
C4	H18	1.095103
C4	H17	1.093490
C4	C6	1.527236
C4	C5	1.524946
C5	H19	1.093682
C5	H20	1.094933
C5	C7	1.527691
C6	C8	1.527251
C6	H21	1.094757
C6	H22	1.094680
C7	H24	1.094740
C7	H23	1.094716
C7	C9	1.527617
C8	H25	1.092951
C8	H26	1.095337
C8	C10	1.524481
C9	C11	1.525765
C9	H28	1.094597
C9	H27	1.093532
C10	H29	1.095050
C10	C12	1.525175
C10	H30	1.092694
C11	C13	1.527875
C11	H31	1.095486
C11	H32	1.095042
C12	H34	1.095309
C12	H33	1.094939
C12	C14	1.530673
C13	H35	1.094089
C13	C15	1.523631
C13	H36	1.094416
C14	H38	1.102991
C14	H37	1.092926
C15	H41	1.090656
C15	H39	1.092029
C15	H40	1.090412

Total SCF energy

	Value	Units
Total Energy	-677.20142365	Eh
Nuclear Repulsion	1218.23834052	Eh
Electronic Energy	-1895.43976417	Eh
One Electron Energy	-3334.50820106	Eh
Two Electron Energy	1439.06843689	Eh
Potential Energy	-1351.01877976	Eh
Kinetic Energy	673.81735611	Eh
Virial Ratio	2.00502223
Dispersion correction	-0.022468559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.40905	-0.20910	0.19996
y	-9.26614	10.10251	0.83637
z	4.52188	-4.15664	0.36525
μ [Debye]			2.37477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20142365	Eh
Final Single Point Energy	-677.22389221
Nuclear Repulsion	1218.23834052	Eh
Dispersion correction	-0.022468559	Eh

Report data

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