propamocarb_CONF103_octanol

Title:	propamocarb_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398004
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_CONF103_octanol
O	-2.208230	1.126147	0.049617
O	-0.637750	0.378690	1.486279
N	2.418328	-0.985631	0.303770
N	-0.131907	1.812153	-0.210706
C	2.074898	1.065949	-1.055835
C	1.884786	-0.439852	-0.932749
C	1.300753	1.878593	-0.023709
C	3.858316	-1.102824	0.267101
C	1.812087	-2.254446	0.635419
C	-3.198605	0.256016	0.603372
C	-3.112991	-1.154995	0.053965
C	-0.956142	1.041770	0.516534
C	-3.163119	-1.223624	-1.465075
H	3.133165	1.329328	-0.976601
H	1.768695	1.374915	-2.059942
H	2.326040	-0.933405	-1.814827
H	0.816031	-0.666199	-0.976664
H	1.539554	1.544665	0.983892
H	1.602025	2.925620	-0.086586
H	-0.513880	2.273440	-1.022306
H	4.326484	-0.139549	0.062510
H	4.217090	-1.812968	-0.495495
H	4.233711	-1.441123	1.234451
H	2.194845	-2.613288	1.592707
H	1.998493	-3.044676	-0.108368
H	0.732019	-2.144260	0.736959
H	-4.147653	0.711461	0.317829
H	-3.148345	0.257420	1.694028
H	-2.214769	-1.654147	0.424623
H	-3.959707	-1.703485	0.476145
H	-3.196544	-2.259419	-1.804663
H	-4.049086	-0.721649	-1.859595
H	-2.288060	-0.762974	-1.925719

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	1.429900
O1	C12	1.338975
O2	C12	1.217150
N3	C6	1.453107
N3	C9	1.444787
N3	C8	1.445214
N4	H20	1.008654
N4	C12	1.342286
N4	C7	1.446339
C5	C6	1.522737
C5	H14	1.093424
C5	H15	1.094281
C5	C7	1.524787
C6	H17	1.093343
C6	H16	1.102888
C7	H19	1.091322
C7	H18	1.088023
C8	H22	1.102078
C8	H23	1.091391
C8	H21	1.090384
C9	H24	1.091637
C9	H25	1.101104
C9	H26	1.090412
C10	H27	1.090714
C10	H28	1.091814
C10	C11	1.516618
C11	H29	1.092402
C11	H30	1.093620
C11	C13	1.521416
C13	H33	1.090926
C13	H32	1.092045
C13	H31	1.090554

Solvation input


CPCM Dielectric	-0.02325002Eh
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	-615.06149573	Eh
Nuclear Repulsion	886.22832488	Eh
Electronic Energy	-1501.28982061	Eh
One Electron Energy	-2594.79132965	Eh
Two Electron Energy	1093.50150904	Eh
Potential Energy	-1227.26638800	Eh
Kinetic Energy	612.20489227	Eh
Virial Ratio	2.00466609
Dispersion correction	-0.013688874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.21721	-5.27873	-0.06152
y	-9.15449	9.48897	0.33448
z	-5.57697	4.03461	-1.54236
μ [Debye]			4.01453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06149573	Eh
Final Single Point Energy	-615.07518461
CPCM Dielectric	-0.02325002	Eh
Nuclear Repulsion	886.22832488	Eh
Dispersion correction	-0.013688874	Eh

Report data

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