propamocarb_CONF50_octanol

Title:	propamocarb_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397939
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_CONF50_octanol
O	-1.265604	-0.409706	0.671002
O	-0.711403	0.708962	-1.205796
N	1.904433	-0.797512	-0.276173
N	0.073286	1.339360	0.838070
C	2.517655	1.552054	0.367727
C	2.695741	0.378890	-0.589113
C	1.137714	2.200433	0.369832
C	1.907914	-1.731445	-1.376835
C	2.305711	-1.441665	0.951906
C	-2.127107	-1.284218	-0.061253
C	-3.485317	-0.678704	-0.361057
C	-0.620934	0.548556	-0.003770
C	-4.229226	-0.194346	0.875067
H	2.792309	1.271481	1.388595
H	3.237381	2.321541	0.074517
H	3.771923	0.131872	-0.640947
H	2.416199	0.711216	-1.593620
H	1.162961	3.082650	1.012184
H	0.883405	2.555417	-0.628595
H	0.147933	1.024892	1.794235
H	2.909592	-2.122725	-1.623331
H	1.508995	-1.258737	-2.276675
H	1.271815	-2.588538	-1.145980
H	2.209455	-0.768033	1.804295
H	3.346713	-1.807485	0.936380
H	1.659372	-2.298913	1.149805
H	-2.243883	-2.153719	0.587581
H	-1.637861	-1.622001	-0.977816
H	-3.390389	0.132422	-1.086294
H	-4.068312	-1.460882	-0.856443
H	-3.712565	0.630268	1.368596
H	-5.225581	0.163086	0.611388
H	-4.352273	-0.994959	1.608029

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	1.429390
O1	C12	1.337603
O2	C12	1.216051
N3	C9	1.443653
N3	C8	1.443503
N3	C6	1.451903
N4	C7	1.446963
N4	H20	1.009314
N4	C12	1.347593
C5	C7	1.524676
C5	H15	1.093658
C5	H14	1.093768
C5	C6	1.524326
C6	H16	1.105383
C6	H17	1.094358
C7	H18	1.091586
C7	H19	1.089745
C8	H21	1.103277
C8	H22	1.091925
C8	H23	1.092028
C9	H24	1.090693
C9	H25	1.103517
C9	H26	1.091692
C10	H27	1.091171
C10	H28	1.092496
C10	C11	1.516992
C11	H29	1.092202
C11	H30	1.094117
C11	C13	1.521843
C13	H33	1.092408
C13	H32	1.090875
C13	H31	1.091099

Solvation input


CPCM Dielectric	-0.02092450Eh
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	-615.05908497	Eh
Nuclear Repulsion	909.24570859	Eh
Electronic Energy	-1524.30479355	Eh
One Electron Energy	-2640.99678106	Eh
Two Electron Energy	1116.69198750	Eh
Potential Energy	-1227.25711174	Eh
Kinetic Energy	612.19802677	Eh
Virial Ratio	2.00467342
Dispersion correction	-0.014838200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.50197	-1.78021	0.72176
y	-4.67886	4.32887	-0.34999
z	1.11792	0.07681	1.19473
μ [Debye]			3.65774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05908497	Eh
Final Single Point Energy	-615.07392317
CPCM Dielectric	-0.0209245	Eh
Nuclear Repulsion	909.24570859	Eh
Dispersion correction	-0.014838200	Eh

Report data

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