propamocarb_CONF427_octanol

Title:	propamocarb_CONF427_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397956
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_CONF427_octanol
O	-2.319889	0.712366	-0.233833
O	-0.772391	-0.895261	-0.543377
N	3.656920	-0.615389	-0.079328
N	-0.199604	1.302348	-0.462449
C	1.841060	0.814395	0.862446
C	3.327647	0.493531	0.798953
C	1.230738	1.087524	-0.507169
C	5.089627	-0.767159	-0.190494
C	3.042288	-1.856103	0.338478
C	-3.352955	-0.273911	-0.158326
C	-4.647988	0.430337	0.182871
C	-1.068207	0.279130	-0.415365
C	-5.795096	-0.564008	0.278677
H	1.292858	0.007639	1.355470
H	1.715677	1.695582	1.497747
H	3.691852	0.317350	1.826709
H	3.862864	1.375585	0.433638
H	1.683342	1.978853	-0.944671
H	1.443097	0.268191	-1.192309
H	-0.536302	2.226496	-0.241043
H	5.541132	0.155968	-0.558839
H	5.331439	-1.557670	-0.903159
H	5.581257	-1.019005	0.763288
H	3.316624	-2.157571	1.362736
H	3.345058	-2.661425	-0.332579
H	1.954684	-1.796422	0.289385
H	-3.111832	-1.014549	0.608864
H	-3.441447	-0.797822	-1.114412
H	-4.537183	0.959070	1.133148
H	-4.872894	1.182131	-0.578020
H	-5.954896	-1.084484	-0.667272
H	-5.607792	-1.319525	1.043935
H	-6.727070	-0.060963	0.536491

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	1.336920
O1	C10	1.430269
O2	C12	1.217821
N3	C8	1.445006
N3	C9	1.446273
N3	C6	1.452412
N4	C12	1.343005
N4	H20	1.008184
N4	C7	1.447075
C5	H14	1.092910
C5	C6	1.522145
C5	H15	1.093535
C5	C7	1.524119
C6	H16	1.104521
C6	H17	1.094501
C7	H18	1.091204
C7	H19	1.088954
C8	H21	1.091649
C8	H22	1.091454
C8	H23	1.102192
C9	H26	1.090346
C9	H24	1.102383
C9	H25	1.091114
C10	H28	1.093807
C10	H27	1.093282
C10	C11	1.513106
C11	H29	1.093098
C11	H30	1.093038
C11	C13	1.521104
C13	H32	1.091562
C13	H33	1.089999
C13	H31	1.091444

Solvation input


CPCM Dielectric	-0.02107426Eh
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	-615.06333851	Eh
Nuclear Repulsion	835.85866047	Eh
Electronic Energy	-1450.92199898	Eh
One Electron Energy	-2493.80415356	Eh
Two Electron Energy	1042.88215458	Eh
Potential Energy	-1227.26280422	Eh
Kinetic Energy	612.19946571	Eh
Virial Ratio	2.00467801
Dispersion correction	-0.011506951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.80246	-3.88814	-0.08569
y	-3.00623	4.30903	1.30280
z	4.17501	-3.50461	0.67040
μ [Debye]			3.73053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06333851	Eh
Final Single Point Energy	-615.07484546
CPCM Dielectric	-0.02107426	Eh
Nuclear Repulsion	835.85866047	Eh
Dispersion correction	-0.011506951	Eh

Report data

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