propamocarb_CONF384_octanol

Title:	propamocarb_CONF384_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397963
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_CONF384_octanol
O	-2.467959	0.881743	-0.943270
O	-1.308346	0.912919	0.995374
N	3.955743	-1.126988	0.056139
N	-0.288049	1.228865	-1.008765
C	1.745049	-0.066491	-0.403280
C	3.143831	0.069904	0.182092
C	1.062515	1.293785	-0.499057
C	3.416446	-2.240687	0.806210
C	5.319042	-0.859403	0.457498
C	-3.699916	0.647329	-0.255909
C	-3.911325	-0.811081	0.104010
C	-1.348302	0.991450	-0.218057
C	-5.295876	-1.019939	0.701245
H	1.808528	-0.512437	-1.400109
H	1.128502	-0.729551	0.208984
H	3.063321	0.396295	1.234905
H	3.663908	0.876305	-0.344980
H	1.048732	1.781891	0.476654
H	1.630866	1.947858	-1.162261
H	-0.415127	1.184597	-2.008329
H	3.307918	-2.031533	1.883079
H	4.072091	-3.107111	0.704628
H	2.437985	-2.535643	0.426119
H	5.420009	-0.569917	1.515831
H	5.739488	-0.052501	-0.145669
H	5.939095	-1.743629	0.298942
H	-4.470017	0.974536	-0.956545
H	-3.772549	1.283769	0.629729
H	-3.796618	-1.427298	-0.791608
H	-3.150955	-1.138090	0.816206
H	-5.447504	-2.061883	0.984298
H	-5.441050	-0.413510	1.597538
H	-6.082490	-0.754572	-0.007916

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	1.338507
O1	C10	1.430082
O2	C12	1.216626
N3	C9	1.446124
N3	C8	1.446988
N3	C6	1.451763
N4	C7	1.445005
N4	C12	1.343771
N4	H20	1.008582
C5	C7	1.524919
C5	H14	1.093876
C5	C6	1.522450
C5	H15	1.092999
C6	H17	1.094791
C6	H16	1.105182
C7	H19	1.091180
C7	H18	1.091077
C8	H22	1.091274
C8	H21	1.102348
C8	H23	1.090346
C9	H24	1.101846
C9	H26	1.091541
C9	H25	1.091639
C10	C11	1.516969
C10	H27	1.091334
C10	H28	1.093017
C11	C13	1.522266
C11	H29	1.093166
C11	H30	1.091934
C13	H32	1.091867
C13	H31	1.090301
C13	H33	1.091829

Solvation input


CPCM Dielectric	-0.02139784Eh
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	-615.06275674	Eh
Nuclear Repulsion	825.94056806	Eh
Electronic Energy	-1441.00332480	Eh
One Electron Energy	-2473.73479054	Eh
Two Electron Energy	1032.73146574	Eh
Potential Energy	-1227.25046389	Eh
Kinetic Energy	612.18770716	Eh
Virial Ratio	2.00469635
Dispersion correction	-0.010988537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.94798	-5.82528	0.12270
y	-7.81942	7.81035	-0.00907
z	3.51167	-4.50657	-0.99490
μ [Debye]			2.54809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06275674	Eh
Final Single Point Energy	-615.07374527
CPCM Dielectric	-0.02139784	Eh
Nuclear Repulsion	825.94056806	Eh
Dispersion correction	-0.010988537	Eh

Report data

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