propamocarb_CONF460_octanol

Title:	propamocarb_CONF460_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397947
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_CONF460_octanol
O	-2.442777	-0.375543	-0.005656
O	-1.131503	1.419213	-0.377037
N	4.065124	-0.370063	-0.190582
N	-0.280272	-0.686040	-0.342987
C	1.804238	0.093315	0.762360
C	3.231004	0.572706	0.534032
C	1.104462	-0.309553	-0.529649
C	4.294680	-1.585999	0.557112
C	5.320143	0.239626	-0.567368
C	-3.604084	0.457513	0.038593
C	-4.803744	-0.427361	0.298178
C	-1.268137	0.216786	-0.246402
C	-6.086790	0.389826	0.322106
H	1.776805	-0.738801	1.471010
H	1.254429	0.911767	1.234207
H	3.676176	0.840759	1.508405
H	3.194576	1.498356	-0.048244
H	1.160221	0.504126	-1.255382
H	1.608067	-1.161206	-0.984452
H	-0.492106	-1.654656	-0.163278
H	4.800842	-1.415970	1.521358
H	4.916392	-2.268559	-0.024845
H	3.358664	-2.106058	0.764274
H	5.913557	-0.456350	-1.163219
H	5.936683	0.548145	0.292351
H	5.142044	1.125977	-1.179016
H	-3.721183	0.988225	-0.910495
H	-3.503781	1.204982	0.830554
H	-4.869470	-1.193704	-0.478571
H	-4.677967	-0.947825	1.251134
H	-6.950872	-0.245989	0.514669
H	-6.062562	1.153915	1.101168
H	-6.257475	0.894483	-0.630524

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	1.337382
O1	C10	1.429886
O2	C12	1.217196
N3	C8	1.445767
N3	C9	1.445255
N3	C6	1.452458
N4	C12	1.341753
N4	C7	1.447091
N4	H20	1.007664
C5	C6	1.522370
C5	H15	1.093066
C5	H14	1.093323
C5	C7	1.523574
C6	H16	1.104280
C6	H17	1.094166
C7	H18	1.091728
C7	H19	1.088934
C8	H23	1.090644
C8	H21	1.102216
C8	H22	1.091370
C9	H25	1.102008
C9	H26	1.091536
C9	H24	1.091587
C10	H28	1.093605
C10	H27	1.093680
C10	C11	1.513133
C11	H30	1.093082
C11	H29	1.093133
C11	C13	1.521372
C13	H32	1.091493
C13	H33	1.091474
C13	H31	1.089944

Solvation input


CPCM Dielectric	-0.02132240Eh
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	-615.06346701	Eh
Nuclear Repulsion	822.64206513	Eh
Electronic Energy	-1437.70553214	Eh
One Electron Energy	-2467.13235966	Eh
Two Electron Energy	1029.42682752	Eh
Potential Energy	-1227.26367469	Eh
Kinetic Energy	612.20020768	Eh
Virial Ratio	2.00467700
Dispersion correction	-0.011073623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.58943	-5.42148	0.16795
y	-1.86613	0.54007	-1.32607
z	3.00486	-2.50562	0.49924
μ [Debye]			3.62677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06346701	Eh
Final Single Point Energy	-615.07454064
CPCM Dielectric	-0.0213224	Eh
Nuclear Repulsion	822.64206513	Eh
Dispersion correction	-0.011073623	Eh

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