propamocarb_CONF5_octanol

Title:	propamocarb_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465013
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C9H21N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
propamocarb_CONF5_octanol
O	-1.343580	-0.069336	-0.848755
O	-1.364395	-1.988919	0.342832
N	2.801863	0.723930	-0.731532
N	0.541297	-0.781524	0.042361
C	2.847300	-1.596312	0.122281
C	3.485623	-0.213059	0.152692
C	1.455520	-1.664484	0.736277
C	3.346145	2.065605	-0.656284
C	-1.463725	2.351048	1.107008
C	-2.745345	-0.146627	-1.068338
C	-3.553366	0.302596	0.132756
C	-0.758179	-1.033652	-0.105934
C	-3.303071	1.713597	0.590768
H	2.815763	-1.968287	-0.906916
H	3.489119	-2.283851	0.677233
H	4.553527	-0.300803	-0.094645
H	3.440455	0.184849	1.171719
H	1.083722	-2.688183	0.685540
H	1.513099	-1.399907	1.797653
H	0.971017	0.048637	-0.368599
H	4.426531	2.117047	-0.844478
H	3.164291	2.487690	0.333698
H	2.849873	2.708378	-1.383562
H	-1.810471	3.313928	1.453610
H	-1.020476	2.339994	0.123617
H	-0.842430	1.849199	1.851020
H	-3.049661	-1.153199	-1.359235
H	-2.934891	0.514061	-1.914412
H	-4.609030	0.320895	-0.163124
H	-3.483145	-0.396276	0.965402
H	-3.923761	2.043945	1.418391
H	-2.265287	1.483954	1.283113
H	-3.250558	2.452899	-0.198054
H	2.897936	0.388084	-1.683772

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C12	1.350697
O1	C10	1.420963
O2	C12	1.217138
N3	C8	1.449827
N3	H34	1.014290
N3	C6	1.458536
N4	H20	1.021134
N4	C7	1.448082
N4	C12	1.331990
C5	H15	1.092068
C5	C6	1.523736
C5	H14	1.094809
C5	C7	1.522725
C6	H16	1.099679
C6	H17	1.094891
C7	H19	1.095370
C7	H18	1.090306
C8	H22	1.091463
C8	H21	1.097860
C8	H23	1.090127
C9	H32	1.193887
C9	H25	1.078726
C9	H24	1.080511
C9	H26	1.091519
C10	H28	1.090081
C10	H27	1.091062
C10	C11	1.515693
C11	H30	1.089336
C11	H29	1.096497
C11	C13	1.504442
C13	H32	1.268492
C13	H33	1.082389
C13	H31	1.085977

Solvation input


CPCM Dielectric	-0.10847743Eh
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	-615.41484563	Eh
Nuclear Repulsion	882.18454023	Eh
Electronic Energy	-1497.59938585	Eh
One Electron Energy	-2571.30159608	Eh
Two Electron Energy	1073.70221022	Eh
Potential Energy	-1227.90805507	Eh
Kinetic Energy	612.49320944	Eh
Virial Ratio	2.00477007

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.82147	-6.65466	-2.83319
y	11.30874	-6.95415	4.35459
z	2.94232	-2.03759	0.90473
μ [Debye]			13.40372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.41484563	Eh
Dispersion correction	-0.01342203	Eh
Final Single Point Energy	-615.42826765	Eh
CPCM Dielectric	-0.10847743	Eh
Nuclear Repulsion	882.18454023	Eh

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