propamocarb_CONF345_octanol

Title:	propamocarb_CONF345_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397975
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_CONF345_octanol
O	-2.040363	0.335202	0.079508
O	-0.446237	-0.590628	-1.213300
N	2.883363	-0.834623	-0.057153
N	-0.161280	1.447020	-0.234327
C	2.210183	1.496087	0.490649
C	2.344518	0.053271	0.958620
C	1.205488	1.694578	-0.638896
C	2.547723	-2.215238	0.207323
C	4.311757	-0.678214	-0.213313
C	-2.877815	-0.810994	-0.096173
C	-4.146880	-0.589277	0.695788
C	-0.840682	0.322687	-0.511634
C	-4.976188	0.595285	0.222925
H	1.916088	2.111519	1.346203
H	3.176940	1.888261	0.163741
H	1.357204	-0.315790	1.249314
H	2.951531	0.027708	1.879813
H	1.268862	2.721372	-1.003758
H	1.444805	1.048712	-1.481364
H	-0.582768	2.108708	0.399561
H	2.923495	-2.852135	-0.596103
H	1.464691	-2.342212	0.244907
H	2.963094	-2.601051	1.152462
H	4.673047	-1.311577	-1.025888
H	4.880149	-0.943740	0.693523
H	4.570168	0.349486	-0.471804
H	-2.362607	-1.707743	0.257333
H	-3.107697	-0.950550	-1.156354
H	-4.734842	-1.506471	0.608189
H	-3.903216	-0.484819	1.756692
H	-5.245348	0.494739	-0.830481
H	-5.903697	0.670603	0.791627
H	-4.447395	1.541592	0.341480

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	1.337475
O1	C10	1.430369
O2	C12	1.217401
N3	C8	1.445233
N3	C9	1.445392
N3	C6	1.452758
N4	C7	1.446726
N4	H20	1.008611
N4	C12	1.342613
C5	C6	1.522748
C5	H14	1.094176
C5	H15	1.093292
C5	C7	1.524691
C6	H16	1.093388
C6	H17	1.103501
C7	H18	1.091534
C7	H19	1.088195
C8	H23	1.102122
C8	H22	1.091097
C8	H21	1.091941
C9	H24	1.091768
C9	H25	1.102690
C9	H26	1.090762
C10	H27	1.092961
C10	H28	1.093757
C10	C11	1.512246
C11	H30	1.093527
C11	H29	1.092986
C11	C13	1.521361
C13	H33	1.090493
C13	H32	1.090581
C13	H31	1.091889

Solvation input


CPCM Dielectric	-0.02371289Eh
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	-615.06256805	Eh
Nuclear Repulsion	863.99947804	Eh
Electronic Energy	-1479.06204609	Eh
One Electron Energy	-2550.35230190	Eh
Two Electron Energy	1071.29025581	Eh
Potential Energy	-1227.25877797	Eh
Kinetic Energy	612.19620992	Eh
Virial Ratio	2.00468209
Dispersion correction	-0.012516638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.17554	-3.32478	-0.14924
y	-2.01057	2.99391	0.98334
z	4.48044	-3.23174	1.24870
μ [Debye]			4.05772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06256805	Eh
Final Single Point Energy	-615.07508469
CPCM Dielectric	-0.02371289	Eh
Nuclear Repulsion	863.99947804	Eh
Dispersion correction	-0.012516638	Eh

Report data

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