dymron_CONF15_gas

Title:	dymron_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379567
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
dymron_CONF15_gas
O	0.984149	0.096577	-2.214405
N	0.407301	-0.660219	-0.150937
N	-1.192306	0.150187	-1.625688
C	1.758836	-0.972431	0.298470
C	2.633743	0.279858	0.318780
C	2.343066	-2.101517	-0.553262
C	1.623353	-1.475617	1.740804
C	2.109765	1.475552	0.804544
C	3.969933	0.259584	-0.060436
C	0.139337	-0.131862	-1.376326
C	2.893229	2.612222	0.910201
C	4.760162	1.396496	0.043814
C	4.227543	2.577602	0.531174
C	-2.317484	-0.123568	-0.837214
C	-2.555148	-1.392136	-0.311969
C	-3.254946	0.879421	-0.598684
C	-4.629877	-0.639406	0.689917
C	-3.686020	-1.632528	0.452483
C	-4.394911	0.618089	0.140795
C	-5.875216	-0.916459	1.479581
H	1.637017	-2.931623	-0.581276
H	2.536537	-1.781508	-1.573976
H	3.271371	-2.479864	-0.124368
H	1.173110	-0.721667	2.389371
H	2.604636	-1.710845	2.149725
H	1.012780	-2.380265	1.783457
H	-0.321033	-0.667059	0.543337
H	1.067357	1.527895	1.095356
H	4.412848	-0.643573	-0.456793
H	2.459407	3.529329	1.287508
H	5.796766	1.355462	-0.264977
H	4.842601	3.464506	0.609558
H	-1.864749	-2.199423	-0.518858
H	-3.081330	1.874313	-0.989807
H	-3.844586	-2.625827	0.855260
H	-5.109762	1.415563	0.306452
H	-5.759635	-1.790567	2.119351
H	-6.725559	-1.105630	0.821462
H	-6.142333	-0.073451	2.116843
H	-1.328003	0.690916	-2.463780

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.211721
N2	C10	1.361082
N2	H27	1.006247
N2	C4	1.458112
N3	C10	1.383837
N3	C14	1.400949
N3	H40	1.006578
C4	C7	1.533584
C4	C6	1.530231
C4	C5	1.527777
C5	C9	1.389107
C5	C8	1.392912
C6	H23	1.090342
C6	H22	1.087057
C6	H21	1.090122
C7	H26	1.092248
C7	H24	1.091695
C7	H25	1.088791
C8	H28	1.083479
C8	C11	1.384557
C9	C12	1.388488
C9	H29	1.081187
C11	H30	1.082427
C11	C13	1.387535
C12	H31	1.082397
C12	C13	1.384274
C13	H32	1.082146
C14	C16	1.393456
C14	C15	1.393424
C15	H33	1.082204
C15	C18	1.386018
C16	C19	1.383707
C16	H34	1.083019
C17	C20	1.500399
C17	C18	1.390515
C17	C19	1.392134
C18	H35	1.083520
C19	H36	1.083706
C20	H37	1.089371
C20	H38	1.091783
C20	H39	1.090008

Total SCF energy

	Value	Units
Total Energy	-844.68711690	Eh
Nuclear Repulsion	1497.06088939	Eh
Electronic Energy	-2341.74800630	Eh
One Electron Energy	-4117.33577282	Eh
Two Electron Energy	1775.58776653	Eh
Potential Energy	-1685.56300664	Eh
Kinetic Energy	840.87588973	Eh
Virial Ratio	2.00453245
Dispersion correction	-0.018400692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.02556	1.82315	-1.20240
y	-6.50221	6.21063	-0.29158
z	8.99029	-7.92608	1.06421
μ [Debye]			4.14815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-844.6871169	Eh
Final Single Point Energy	-844.70551759
Nuclear Repulsion	1497.06088939	Eh
Dispersion correction	-0.018400692	Eh

Report data

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