propamocarb_CONF4_octanol

Title:	propamocarb_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465012
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_CONF4_octanol
O	-1.279894	0.075142	-0.833178
O	-1.327414	-1.954680	0.154149
N	2.860497	0.720283	-0.694813
N	0.543771	-0.652679	0.166020
C	2.796470	-1.628413	0.086654
C	3.551802	-0.305325	0.077418
C	1.453798	-1.581206	0.804411
C	3.523788	2.007777	-0.635225
C	-1.732117	2.174443	1.467924
C	-2.648539	-0.036973	-1.201126
C	-3.597020	0.219157	-0.046367
C	-0.722082	-0.940216	-0.138691
C	-3.453695	1.558947	0.625027
H	2.655052	-1.987179	-0.937957
H	3.418740	-2.372335	0.589525
H	4.574039	-0.474970	-0.291493
H	3.655584	0.056715	1.105500
H	1.006416	-2.574417	0.817464
H	1.611363	-1.291673	1.848709
H	0.989956	0.185670	-0.206991
H	3.481116	2.403287	0.381126
H	3.013574	2.718082	-1.286082
H	4.579924	1.977236	-0.934095
H	-1.184288	1.590874	2.209884
H	-2.188920	3.050651	1.903969
H	-1.160435	2.346028	0.569236
H	-2.864257	-1.011544	-1.641907
H	-2.792386	0.715964	-1.975828
H	-4.615253	0.253864	-0.451717
H	-3.588268	-0.586196	0.686809
H	-4.176178	1.753874	1.410944
H	-2.476725	1.247073	1.374092
H	-3.340394	2.400118	-0.046976
H	2.824218	0.418464	-1.662567

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	1.350710
O1	C10	1.421670
O2	C12	1.217095
N3	C8	1.449533
N3	H34	1.014376
N3	C6	1.458120
N4	C7	1.448397
N4	H20	1.020317
N4	C12	1.333383
C5	H15	1.092483
C5	C6	1.523540
C5	H14	1.094778
C5	C7	1.523211
C6	H17	1.094896
C6	H16	1.099929
C7	H19	1.095086
C7	H18	1.089399
C8	H21	1.091430
C8	H22	1.090168
C8	H23	1.098034
C9	H24	1.091409
C9	H25	1.080067
C9	H32	1.193005
C9	H26	1.078843
C10	H28	1.089848
C10	H27	1.091151
C10	C11	1.516142
C11	H30	1.089136
C11	H29	1.096500
C11	C13	1.505440
C13	H31	1.085193
C13	H32	1.269974
C13	H33	1.082587

Solvation input


CPCM Dielectric	-0.10711219Eh
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	-615.41435895	Eh
Nuclear Repulsion	880.07735387	Eh
Electronic Energy	-1495.49171282	Eh
One Electron Energy	-2567.19660269	Eh
Two Electron Energy	1071.70488987	Eh
Potential Energy	-1227.90564253	Eh
Kinetic Energy	612.49128359	Eh
Virial Ratio	2.00477244

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.24576	-6.48494	-3.23918
y	10.18409	-6.18035	4.00374
z	3.47348	-2.26511	1.20838
μ [Debye]			13.44570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.41435895	Eh
Dispersion correction	-0.01328737	Eh
Final Single Point Energy	-615.42764632	Eh
CPCM Dielectric	-0.10711219	Eh
Nuclear Repulsion	880.07735387	Eh

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