propamocarb_CONF60_octanol

Title:	propamocarb_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397925
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_CONF60_octanol
O	-1.720453	0.617114	0.729078
O	-0.736844	1.384780	-1.151225
N	1.425709	-0.963699	-0.260661
N	0.205681	1.675114	0.900966
C	2.605022	1.152733	0.412298
C	2.432785	0.029215	-0.602197
C	1.482278	2.182398	0.454980
C	1.814892	-1.769310	0.875037
C	1.139341	-1.803353	-1.401934
C	-2.858070	0.154858	-0.002734
C	-2.653538	-1.219268	-0.608133
C	-0.734800	1.223374	0.054723
C	-2.323464	-2.294210	0.416200
H	2.778884	0.754392	1.415595
H	3.519909	1.692018	0.151844
H	3.413890	-0.453380	-0.761099
H	2.158026	0.471825	-1.564064
H	1.771851	2.992438	1.127302
H	1.350241	2.634230	-0.528088
H	0.135518	1.392995	1.866774
H	2.757404	-2.318516	0.715568
H	1.038913	-2.504978	1.092596
H	1.936053	-1.160397	1.771180
H	0.768425	-1.201334	-2.232728
H	0.368319	-2.533497	-1.150062
H	2.016759	-2.364508	-1.763537
H	-3.143378	0.880792	-0.766568
H	-3.662844	0.121346	0.733622
H	-3.584495	-1.475094	-1.121706
H	-1.883013	-1.180130	-1.381070
H	-2.255202	-3.274892	-0.055991
H	-1.371461	-2.107350	0.914795
H	-3.093487	-2.356603	1.188171

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	1.339335
O1	C10	1.429476
O2	C12	1.216703
N3	C6	1.454898
N3	C9	1.445521
N3	C8	1.445781
N4	C12	1.343392
N4	H20	1.008612
N4	C7	1.444279
C5	C6	1.523535
C5	H14	1.093393
C5	C7	1.524003
C5	H15	1.093473
C6	H17	1.093885
C6	H16	1.104860
C7	H18	1.091803
C7	H19	1.089958
C8	H21	1.102446
C8	H23	1.090196
C8	H22	1.091184
C9	H24	1.090974
C9	H26	1.102504
C9	H25	1.091341
C10	H28	1.091331
C10	H27	1.091707
C10	C11	1.515442
C11	H30	1.092095
C11	H29	1.093565
C11	C13	1.521088
C13	H31	1.090578
C13	H32	1.090790
C13	H33	1.092139

Solvation input


CPCM Dielectric	-0.02109369Eh
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	-615.05965765	Eh
Nuclear Repulsion	918.99293940	Eh
Electronic Energy	-1534.05259704	Eh
One Electron Energy	-2660.48411342	Eh
Two Electron Energy	1126.43151638	Eh
Potential Energy	-1227.26425561	Eh
Kinetic Energy	612.20459796	Eh
Virial Ratio	2.00466357
Dispersion correction	-0.015769420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.73648	-4.14087	0.59561
y	-11.39140	10.89079	-0.50061
z	-0.03296	1.22475	1.19178
μ [Debye]			3.61767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05965765	Eh
Final Single Point Energy	-615.07542707
CPCM Dielectric	-0.02109369	Eh
Nuclear Repulsion	918.9929394	Eh
Dispersion correction	-0.015769420	Eh

Report data

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