dodine_CONF1_gas

Title:	dodine_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402087
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_CONF1_gas
N	-0.096826	1.674350	-0.109908
N	-0.359925	3.827003	0.873855
N	1.155815	2.312513	1.706290
C	-1.915396	-2.442381	0.951058
C	-0.432372	-2.107208	1.088960
C	-2.494458	-2.231489	-0.450211
C	0.490552	-2.968064	0.230929
C	-2.197519	-0.864298	-1.062581
C	1.943791	-2.498460	0.266391
C	-2.699742	0.307459	-0.229068
C	2.188498	-1.237873	-0.557244
C	-2.457869	1.672373	-0.867041
C	3.573867	-0.637328	-0.358414
C	-0.989471	1.956091	-1.200191
C	3.781722	0.626759	-1.180451
C	0.186928	2.564448	0.751338
H	-2.477086	-1.839015	1.669613
H	-2.084057	-3.482952	1.246507
H	-0.141688	-2.229332	2.137685
H	-0.278484	-1.048399	0.860905
H	-3.577637	-2.383274	-0.406773
H	-2.117096	-3.005652	-1.124100
H	0.148774	-2.975066	-0.809232
H	0.425287	-4.005489	0.573518
H	-1.119483	-0.765413	-1.217173
H	-2.648627	-0.819879	-2.059630
H	2.239072	-2.322623	1.307638
H	2.599992	-3.295372	-0.096551
H	-3.773078	0.189393	-0.047072
H	-2.222246	0.293208	0.752795
H	1.439250	-0.474390	-0.326300
H	2.047546	-1.475561	-1.617721
H	-2.837459	2.445171	-0.190737
H	-3.040547	1.761581	-1.789769
H	4.340651	-1.376702	-0.610340
H	3.718694	-0.409099	0.702926
H	-0.689750	1.326994	-2.041680
H	-0.910319	2.989102	-1.578155
H	3.032835	1.379891	-0.929975
H	4.766661	1.062841	-1.011287
H	3.692436	0.420067	-2.248312
H	0.278043	4.544285	1.175128
H	-0.952995	4.127153	0.119667
H	0.926508	2.616094	2.639208
H	1.465257	1.354120	1.680347

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	C16	1.270644
N1	C14	1.436980
N2	H43	1.005297
N2	C16	1.381341
N2	H42	1.006112
N3	C16	1.383527
N3	H45	1.007445
N3	H44	1.007511
C4	C5	1.526669
C4	H17	1.093557
C4	H18	1.094772
C4	C6	1.530798
C5	H19	1.095096
C5	H20	1.093969
C5	C7	1.526132
C6	H21	1.094624
C6	C8	1.527213
C6	H22	1.093552
C7	C9	1.527642
C7	H24	1.094476
C7	H23	1.094895
C8	H25	1.093544
C8	H26	1.095253
C8	C10	1.523150
C9	H27	1.096497
C9	H28	1.094256
C9	C11	1.525561
C10	H29	1.095040
C10	H30	1.091907
C10	C12	1.525943
C11	H31	1.094356
C11	C13	1.522969
C11	H32	1.095890
C12	C14	1.532213
C12	H34	1.094942
C12	H33	1.094848
C13	H36	1.095220
C13	H35	1.094577
C13	C15	1.522125
C14	H38	1.102830
C14	H37	1.092566
C15	H41	1.091339
C15	H40	1.090362
C15	H39	1.091228

Total SCF energy

	Value	Units
Total Energy	-677.20215065	Eh
Nuclear Repulsion	1215.84305321	Eh
Electronic Energy	-1893.04520386	Eh
One Electron Energy	-3330.00186131	Eh
Two Electron Energy	1436.95665745	Eh
Potential Energy	-1351.03041299	Eh
Kinetic Energy	673.82826235	Eh
Virial Ratio	2.00500704
Dispersion correction	-0.021885137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.14015	-2.30765	-0.16750
y	-7.80599	8.84288	1.03689
z	-3.01411	3.43494	0.42084
μ [Debye]			2.87605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20215065	Eh
Final Single Point Energy	-677.22403578
Nuclear Repulsion	1215.84305321	Eh
Dispersion correction	-0.021885137	Eh

Report data

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