propamocarb_CONF526_octanol

Title:	propamocarb_CONF526_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397935
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_CONF526_octanol
O	-2.542583	-0.025816	-0.414340
O	-1.119006	1.717534	-0.531110
N	3.935299	-0.480667	-0.064708
N	-0.384711	-0.430846	-0.641387
C	1.625810	0.024991	0.737160
C	3.096179	0.417046	0.709932
C	1.031696	-0.134438	-0.655766
C	4.007146	-1.803125	0.515052
C	5.258904	0.073792	-0.233738
C	-3.665010	0.854301	-0.319550
C	-4.894576	0.015483	-0.050932
C	-1.326810	0.517898	-0.523425
C	-4.852417	-0.733112	1.272805
H	1.473081	-0.893937	1.309232
H	1.085871	0.809181	1.273868
H	3.457880	0.514139	1.748860
H	3.178355	1.413230	0.265013
H	1.202594	0.768540	-1.243809
H	1.524316	-0.946078	-1.189110
H	-0.663239	-1.395168	-0.547847
H	3.022801	-2.270081	0.559031
H	4.425059	-1.811061	1.534751
H	4.636630	-2.446006	-0.102894
H	5.201482	1.049581	-0.719393
H	5.861771	-0.575266	-0.871870
H	5.805972	0.206556	0.713913
H	-3.778626	1.411952	-1.252876
H	-3.515705	1.576241	0.487720
H	-5.748005	0.698260	-0.059605
H	-5.054783	-0.681198	-0.878314
H	-5.788238	-1.265370	1.447089
H	-4.050194	-1.471174	1.302549
H	-4.704885	-0.048436	2.110563

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	1.429487
O1	C12	1.336274
O2	C12	1.217525
N3	C8	1.445745
N3	C9	1.444966
N3	C6	1.452611
N4	C7	1.447160
N4	H20	1.008090
N4	C12	1.342230
C5	H15	1.092952
C5	C6	1.521983
C5	H14	1.093170
C5	C7	1.522705
C6	H17	1.094115
C6	H16	1.104367
C7	H19	1.088986
C7	H18	1.091041
C8	H21	1.090375
C8	H22	1.102044
C8	H23	1.091514
C9	H24	1.091477
C9	H26	1.102249
C9	H25	1.091759
C10	C11	1.512483
C10	H28	1.093240
C10	H27	1.093152
C11	H29	1.092978
C11	C13	1.521332
C11	H30	1.093431
C13	H33	1.091964
C13	H31	1.090612
C13	H32	1.090496

Solvation input


CPCM Dielectric	-0.02134789Eh
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	-615.06333218	Eh
Nuclear Repulsion	831.14141286	Eh
Electronic Energy	-1446.20474503	Eh
One Electron Energy	-2484.12579879	Eh
Two Electron Energy	1037.92105375	Eh
Potential Energy	-1227.26975006	Eh
Kinetic Energy	612.20641789	Eh
Virial Ratio	2.00466659
Dispersion correction	-0.011378478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.85384	-6.80711	0.04673
y	-4.97349	3.58292	-1.39057
z	5.66967	-5.20949	0.46018
μ [Debye]			3.72497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06333218	Eh
Final Single Point Energy	-615.07471065
CPCM Dielectric	-0.02134789	Eh
Nuclear Repulsion	831.14141286	Eh
Dispersion correction	-0.011378478	Eh

Report data

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