propamocarb_CONF469_octanol

Title:	propamocarb_CONF469_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397945
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_CONF469_octanol
O	-2.091432	0.311377	0.475903
O	-1.185547	1.240926	-1.366760
N	3.682579	-1.258184	0.344363
N	-0.043177	1.135065	0.594776
C	2.186221	0.655840	-0.418255
C	2.683288	-0.267578	0.696310
C	1.195640	1.693437	0.098027
C	3.199245	-2.270450	-0.565567
C	4.930043	-0.686452	-0.106039
C	-3.317863	0.077709	-0.221478
C	-4.246657	-0.677749	0.704545
C	-1.106832	0.918544	-0.196465
C	-5.592285	-0.924532	0.039479
H	3.027539	1.196569	-0.860779
H	1.721446	0.082112	-1.225060
H	1.832195	-0.801709	1.129898
H	3.096718	0.351889	1.500143
H	1.648503	2.262882	0.911951
H	0.963443	2.411862	-0.687279
H	-0.064472	0.773931	1.535701
H	3.928138	-3.080542	-0.639699
H	3.009557	-1.912975	-1.588590
H	2.270251	-2.702443	-0.188891
H	5.273800	0.071376	0.600814
H	4.885601	-0.217375	-1.100237
H	5.699063	-1.460899	-0.151968
H	-3.132959	-0.501651	-1.129606
H	-3.765959	1.030540	-0.517165
H	-3.790914	-1.631280	0.983215
H	-4.390374	-0.109661	1.627192
H	-6.257117	-1.481228	0.699617
H	-6.091452	0.012054	-0.213984
H	-5.485865	-1.502345	-0.880176

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	C10	1.430061
O1	C12	1.337971
O2	C12	1.216436
N3	C6	1.450431
N3	C9	1.444267
N3	C8	1.444392
N4	C7	1.446792
N4	C12	1.343244
N4	H20	1.008073
C5	C7	1.524600
C5	C6	1.530370
C5	H14	1.093632
C5	H15	1.093670
C6	H17	1.095815
C6	H16	1.094374
C7	H18	1.091707
C7	H19	1.089383
C8	H21	1.092259
C8	H22	1.100157
C8	H23	1.091573
C9	H26	1.092369
C9	H24	1.091839
C9	H25	1.100199
C10	H28	1.093667
C10	H27	1.092952
C10	C11	1.513570
C11	H29	1.092968
C11	H30	1.093003
C11	C13	1.521161
C13	H31	1.089814
C13	H33	1.091310
C13	H32	1.091148

Solvation input


CPCM Dielectric	-0.02222297Eh
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	-615.06150259	Eh
Nuclear Repulsion	832.08479841	Eh
Electronic Energy	-1447.14630099	Eh
One Electron Energy	-2485.76849335	Eh
Two Electron Energy	1038.62219235	Eh
Potential Energy	-1227.26218541	Eh
Kinetic Energy	612.20068282	Eh
Virial Ratio	2.00467301
Dispersion correction	-0.011334477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.86540	-3.72819	0.13721
y	-6.54648	6.33878	-0.20771
z	-0.09819	1.11823	1.02004
μ [Debye]			2.66882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06150259	Eh
Final Single Point Energy	-615.07283707
CPCM Dielectric	-0.02222297	Eh
Nuclear Repulsion	832.08479841	Eh
Dispersion correction	-0.011334477	Eh

Report data

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