propamocarb_CONF27_octanol

Title:	propamocarb_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397984
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H20N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
propamocarb_CONF27_octanol
O	-1.554573	-0.029612	0.280605
O	-1.267275	2.125478	-0.305705
N	2.464345	-0.999621	0.087513
N	0.384439	0.926132	0.713786
C	2.476104	1.441267	-0.513083
C	3.269611	0.194174	-0.140487
C	1.464064	1.873822	0.541095
C	1.844699	-1.480511	-1.130378
C	3.262909	-2.044575	0.694239
C	-2.907407	-0.000124	-0.176181
C	-3.534657	-1.338854	0.149305
C	-0.835056	1.095594	0.177883
C	-4.985509	-1.388089	-0.305691
H	3.197479	2.252675	-0.641709
H	1.977699	1.325996	-1.478829
H	3.814758	0.404004	0.784727
H	4.034901	0.012384	-0.914695
H	1.970623	2.000850	1.501927
H	1.042311	2.842986	0.280789
H	0.692038	-0.020558	0.904940
H	2.577736	-1.754241	-1.904903
H	1.177690	-0.731967	-1.557434
H	1.241778	-2.364214	-0.916626
H	2.645165	-2.922111	0.891795
H	3.668694	-1.704677	1.648383
H	4.108450	-2.367727	0.066928
H	-2.936461	0.185156	-1.253994
H	-3.457110	0.806041	0.317206
H	-2.967619	-2.138832	-0.334263
H	-3.479591	-1.514967	1.226717
H	-5.583017	-0.613395	0.178339
H	-5.073425	-1.247739	-1.384384
H	-5.437204	-2.349925	-0.062293

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	C12	1.339532
O1	C10	1.428175
O2	C12	1.217100
N3	C9	1.448361
N3	C8	1.448611
N3	C6	1.457938
N4	H20	1.013597
N4	C12	1.342787
N4	C7	1.446903
C5	C6	1.524376
C5	H14	1.093302
C5	H15	1.092868
C5	C7	1.524014
C6	H17	1.103682
C6	H16	1.094182
C7	H18	1.093589
C7	H19	1.088537
C8	H22	1.089769
C8	H21	1.100982
C8	H23	1.090933
C9	H25	1.091138
C9	H24	1.091195
C9	H26	1.101311
C10	H27	1.094008
C10	H28	1.093392
C10	C11	1.513797
C11	H30	1.093099
C11	C13	1.521321
C11	H29	1.093314
C13	H32	1.091332
C13	H33	1.090137
C13	H31	1.091536

Solvation input


CPCM Dielectric	-0.01888615Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-615.06317098	Eh
Nuclear Repulsion	865.56830703	Eh
Electronic Energy	-1480.63147801	Eh
One Electron Energy	-2552.89209124	Eh
Two Electron Energy	1072.26061323	Eh
Potential Energy	-1227.27156789	Eh
Kinetic Energy	612.20839690	Eh
Virial Ratio	2.00466308
Dispersion correction	-0.012435035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.12448	-1.99099	1.13349
y	-9.53099	8.14202	-1.38897
z	-2.45034	2.50865	0.05831
μ [Debye]			4.55928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06317098	Eh
Final Single Point Energy	-615.07560602
CPCM Dielectric	-0.01888615	Eh
Nuclear Repulsion	865.56830703	Eh
Dispersion correction	-0.012435035	Eh

Report data

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