propamocarb_CONF407_octanol

Title:	propamocarb_CONF407_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397960
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_CONF407_octanol
O	-2.058959	0.464875	0.974531
O	-1.393716	1.485990	-0.926579
N	3.620619	-1.006164	-0.215674
N	-0.021877	1.308415	0.875221
C	2.016132	0.881864	-0.500971
C	2.613073	-0.174019	0.419027
C	1.150431	1.884903	0.253010
C	4.307320	-1.808147	0.772523
C	3.064574	-1.849380	-1.251131
C	-3.363890	0.224103	0.442632
C	-3.428510	-1.019262	-0.422848
C	-1.170555	1.109510	0.208599
C	-4.860481	-1.295843	-0.856714
H	2.827019	1.432907	-0.985383
H	1.421423	0.428663	-1.297846
H	1.806006	-0.790081	0.853886
H	3.093265	0.338358	1.259056
H	1.735424	2.360166	1.042713
H	0.835311	2.681847	-0.420402
H	0.075343	0.898175	1.790208
H	5.100038	-2.390890	0.300152
H	3.648760	-2.514496	1.303621
H	4.774452	-1.166713	1.522014
H	2.276126	-2.527429	-0.885947
H	3.851216	-2.466292	-1.688338
H	2.640344	-1.254365	-2.060090
H	-3.723644	1.099776	-0.102407
H	-3.999541	0.101364	1.320855
H	-2.794238	-0.899768	-1.303688
H	-3.039889	-1.873253	0.138242
H	-5.514188	-1.460397	0.001812
H	-5.272903	-0.464050	-1.430799
H	-4.914728	-2.184717	-1.485065

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	1.429592
O1	C12	1.338457
O2	C12	1.216621
N3	C6	1.452742
N3	C9	1.446503
N3	C8	1.446122
N4	C7	1.446994
N4	C12	1.342911
N4	H20	1.007447
C5	C7	1.524471
C5	C6	1.522374
C5	H14	1.093545
C5	H15	1.092740
C6	H16	1.104532
C6	H17	1.094880
C7	H18	1.091660
C7	H19	1.089910
C8	H21	1.091387
C8	H23	1.091507
C8	H22	1.102132
C9	H25	1.091117
C9	H26	1.090151
C9	H24	1.102162
C10	H27	1.092380
C10	C11	1.516307
C10	H28	1.091051
C11	H30	1.093229
C11	C13	1.521604
C11	H29	1.091998
C13	H32	1.091579
C13	H33	1.089892
C13	H31	1.091548

Solvation input


CPCM Dielectric	-0.02164716Eh
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	-615.06218009	Eh
Nuclear Repulsion	842.21701845	Eh
Electronic Energy	-1457.27919854	Eh
One Electron Energy	-2506.14709843	Eh
Two Electron Energy	1048.86789988	Eh
Potential Energy	-1227.26493447	Eh
Kinetic Energy	612.20275438	Eh
Virial Ratio	2.00467072
Dispersion correction	-0.011441978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.09919	-3.90806	0.19112
y	-9.97530	9.26022	-0.71508
z	-1.65398	2.97181	1.31783
μ [Debye]			3.84186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06218009	Eh
Final Single Point Energy	-615.07362207
CPCM Dielectric	-0.02164716	Eh
Nuclear Repulsion	842.21701845	Eh
Dispersion correction	-0.011441978	Eh

Report data

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