dymron_CONF27_gas

Title:	dymron_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379561
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_CONF27_gas
O	1.247284	-0.926588	-2.005143
N	0.444446	-0.931226	0.122179
N	-0.977510	-0.719864	-1.706548
C	1.743475	-0.897296	0.787199
C	2.497974	0.385738	0.441926
C	2.532419	-2.167355	0.464168
C	1.451306	-0.884471	2.292608
C	3.866665	0.405205	0.206497
C	1.814626	1.600032	0.425061
C	0.316803	-0.862499	-1.232296
C	4.533666	1.597458	-0.040307
C	2.474433	2.791717	0.178381
C	3.841997	2.796612	-0.056086
C	-2.146977	-0.503824	-0.962981
C	-2.589252	-1.434248	-0.026718
C	-2.912165	0.641044	-1.177328
C	-4.518781	-0.063777	0.489955
C	-3.748504	-1.201612	0.698355
C	-4.082906	0.846723	-0.470355
C	-5.780105	0.183365	1.263836
H	3.415902	-2.249835	1.097802
H	1.906498	-3.037654	0.661699
H	2.844491	-2.200012	-0.576223
H	0.857567	-0.014542	2.581986
H	2.382467	-0.842090	2.854984
H	0.913902	-1.786847	2.592410
H	-0.354039	-0.695995	0.688543
H	4.432672	-0.515989	0.199345
H	0.744473	1.620564	0.594951
H	5.599274	1.583057	-0.228905
H	1.917802	3.720093	0.166192
H	4.360232	3.725955	-0.252692
H	-2.034377	-2.352480	0.119634
H	-2.580370	1.377339	-1.899578
H	-4.069005	-1.937337	1.426461
H	-4.662759	1.742852	-0.660110
H	-5.993491	-0.631527	1.954421
H	-6.640501	0.286341	0.601167
H	-5.713573	1.101139	1.850388
H	-1.000629	-0.484663	-2.685666

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	1.211278
N2	H27	1.006817
N2	C10	1.362211
N2	C4	1.459753
N3	H40	1.007237
N3	C10	1.385823
N3	C14	1.402576
C4	C7	1.533553
C4	C6	1.529651
C4	C5	1.527959
C5	C8	1.388928
C5	C9	1.393470
C6	H23	1.086678
C6	H22	1.090053
C6	H21	1.090338
C7	H24	1.092265
C7	H25	1.088634
C7	H26	1.092230
C8	H28	1.081209
C8	C11	1.388261
C9	C12	1.384308
C9	H29	1.083749
C11	H30	1.082265
C11	C13	1.384422
C12	H31	1.082529
C12	C13	1.387527
C13	H32	1.082081
C14	C15	1.392079
C14	C16	1.393621
C15	H33	1.082800
C15	C18	1.386981
C16	H34	1.083450
C16	C19	1.383022
C17	C20	1.500303
C17	C19	1.393267
C17	C18	1.389757
C18	H35	1.083582
C19	H36	1.084105
C20	H39	1.091228
C20	H38	1.090878
C20	H37	1.089261

Total SCF energy

	Value	Units
Total Energy	-844.68718475	Eh
Nuclear Repulsion	1505.56361918	Eh
Electronic Energy	-2350.25080393	Eh
One Electron Energy	-4134.31520225	Eh
Two Electron Energy	1784.06439832	Eh
Potential Energy	-1685.56629997	Eh
Kinetic Energy	840.87911522	Eh
Virial Ratio	2.00452868
Dispersion correction	-0.018586141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.45284	2.15967	-1.29317
y	-1.46517	1.74069	0.27553
z	10.62052	-9.62138	0.99914
μ [Debye]			4.21240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-844.68718475	Eh
Final Single Point Energy	-844.70577089
Nuclear Repulsion	1505.56361918	Eh
Dispersion correction	-0.018586141	Eh

Report data

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