propamocarb_CONF356_octanol

Title:	propamocarb_CONF356_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397971
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_CONF356_octanol
O	-1.923168	-0.153809	0.191133
O	-1.229699	1.987326	0.076198
N	3.178684	-0.945972	0.053509
N	0.129719	0.337082	0.843975
C	2.138668	1.297693	-0.264125
C	2.553000	-0.030610	-0.882942
C	1.312520	1.152624	1.007087
C	4.446108	-0.450478	0.539733
C	3.334260	-2.258096	-0.531375
C	-3.225328	0.218460	-0.266067
C	-4.075732	-1.032127	-0.313898
C	-1.017873	0.818460	0.343113
C	-5.490562	-0.711228	-0.770394
H	3.011708	1.914868	-0.035657
H	1.569272	1.854394	-1.013420
H	3.203894	0.171021	-1.751940
H	1.662760	-0.522900	-1.284605
H	1.909786	0.696128	1.795544
H	1.020214	2.137049	1.373613
H	0.222338	-0.659172	0.965061
H	4.875862	-1.158903	1.250050
H	4.324388	0.495631	1.068369
H	5.187816	-0.290981	-0.259959
H	3.994234	-2.273325	-1.413817
H	2.364420	-2.653116	-0.839573
H	3.752271	-2.950990	0.201466
H	-3.161849	0.675076	-1.257959
H	-3.667057	0.952873	0.413307
H	-3.624072	-1.759809	-0.993335
H	-4.103349	-1.493857	0.676634
H	-5.500849	-0.271757	-1.769616
H	-6.104026	-1.611618	-0.802670
H	-5.978658	-0.006508	-0.094558

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	1.337148
O1	C10	1.429418
O2	C12	1.217523
N3	C8	1.445092
N3	C9	1.444978
N3	C6	1.451313
N4	C7	1.445937
N4	C12	1.341475
N4	H20	1.007850
C5	C7	1.523005
C5	H14	1.093298
C5	C6	1.522824
C5	H15	1.093422
C6	H16	1.104299
C6	H17	1.093714
C7	H18	1.089394
C7	H19	1.090356
C8	H23	1.102305
C8	H21	1.091377
C8	H22	1.090593
C9	H24	1.102044
C9	H25	1.091612
C9	H26	1.091738
C10	H27	1.093790
C10	H28	1.093634
C10	C11	1.513090
C11	H30	1.093211
C11	C13	1.520891
C11	H29	1.093230
C13	H33	1.091615
C13	H31	1.091643
C13	H32	1.089992

Solvation input


CPCM Dielectric	-0.01969204Eh
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	-615.06342493	Eh
Nuclear Repulsion	845.73073337	Eh
Electronic Energy	-1460.79415830	Eh
One Electron Energy	-2513.18881282	Eh
Two Electron Energy	1052.39465452	Eh
Potential Energy	-1227.27254308	Eh
Kinetic Energy	612.20911816	Eh
Virial Ratio	2.00466231
Dispersion correction	-0.011790293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.56444	-3.91871	0.64574
y	-6.51833	5.18231	-1.33602
z	-3.46757	3.43193	-0.03564
μ [Debye]			3.77283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06342493	Eh
Final Single Point Energy	-615.07521522
CPCM Dielectric	-0.01969204	Eh
Nuclear Repulsion	845.73073337	Eh
Dispersion correction	-0.011790293	Eh

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