propamocarb_CONF45_octanol

Title:	propamocarb_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397950
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_CONF45_octanol
O	-1.151343	-0.261212	-0.977998
O	-0.760862	0.972015	0.868354
N	1.843538	-0.780354	0.433440
N	0.339526	1.367051	-1.086377
C	2.687210	1.488916	-0.231618
C	2.602167	0.395046	0.826526
C	1.378688	2.209839	-0.535640
C	2.500741	-1.546330	-0.598816
C	1.540954	-1.607294	1.578374
C	-2.175070	-0.998501	-0.307755
C	-3.509671	-0.277936	-0.296476
C	-0.522701	0.702094	-0.293329
C	-4.584992	-1.135759	0.354001
H	3.392666	2.242095	0.130869
H	3.122107	1.106193	-1.159151
H	2.132678	0.815807	1.720476
H	3.629308	0.119282	1.126167
H	0.993301	2.689155	0.364106
H	1.574076	3.011371	-1.250406
H	0.529915	0.957121	-1.988742
H	3.490406	-1.928558	-0.297852
H	2.640402	-0.954284	-1.503771
H	1.886348	-2.405644	-0.873045
H	2.435380	-1.992984	2.095353
H	0.945647	-2.469716	1.272542
H	0.955961	-1.045188	2.308123
H	-1.859959	-1.257731	0.705990
H	-2.258786	-1.929532	-0.870413
H	-3.421811	0.668360	0.241342
H	-3.798517	-0.036007	-1.322665
H	-4.336061	-1.371132	1.390430
H	-5.546339	-0.621856	0.357767
H	-4.720871	-2.080500	-0.175822

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	1.338626
O1	C10	1.428579
O2	C12	1.216177
N3	C6	1.453134
N3	C9	1.444389
N3	C8	1.443672
N4	H20	1.009234
N4	C12	1.347044
N4	C7	1.446880
C5	C6	1.524288
C5	H14	1.093775
C5	H15	1.093586
C5	C7	1.524595
C6	H16	1.093895
C6	H17	1.104920
C7	H19	1.091568
C7	H18	1.089867
C8	H22	1.090398
C8	H23	1.091376
C8	H21	1.102776
C9	H26	1.091198
C9	H24	1.102734
C9	H25	1.091648
C10	C11	1.516740
C10	H28	1.091060
C10	H27	1.092783
C11	H29	1.091991
C11	H30	1.093172
C11	C13	1.521610
C13	H32	1.090091
C13	H33	1.091655
C13	H31	1.091582

Solvation input


CPCM Dielectric	-0.02023865Eh
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	-615.05951271	Eh
Nuclear Repulsion	902.02380929	Eh
Electronic Energy	-1517.08332200	Eh
One Electron Energy	-2626.52269154	Eh
Two Electron Energy	1109.43936954	Eh
Potential Energy	-1227.26504747	Eh
Kinetic Energy	612.20553476	Eh
Virial Ratio	2.00466180
Dispersion correction	-0.014403876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.58009	-0.74388	0.83620
y	-6.44937	5.98268	-0.46670
z	2.39151	-3.42005	-1.02854
μ [Debye]			3.57205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05951271	Eh
Final Single Point Energy	-615.07391658
CPCM Dielectric	-0.02023865	Eh
Nuclear Repulsion	902.02380929	Eh
Dispersion correction	-0.014403876	Eh

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