propamocarb_CONF260_octanol

Title:	propamocarb_CONF260_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397987
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_CONF260_octanol
O	-2.069866	0.461714	-1.082133
O	-1.379612	1.481360	0.811868
N	3.441457	-1.383954	-0.003354
N	-0.003112	1.227529	-0.977370
C	2.014951	0.690346	0.385231
C	2.577017	-0.365684	-0.569848
C	1.192510	1.745126	-0.347879
C	2.772197	-2.253301	0.936153
C	4.673719	-0.859505	0.537298
C	-3.382635	0.263803	-0.552192
C	-3.478605	-0.934482	0.373539
C	-1.164453	1.083364	-0.317381
C	-4.918029	-1.150594	0.818732
H	1.398932	0.228039	1.161643
H	2.831565	1.206576	0.897603
H	3.139456	0.144967	-1.359468
H	1.748607	-0.878664	-1.068225
H	0.911416	2.545024	0.336419
H	1.797600	2.206299	-1.130645
H	0.083191	0.804294	-1.887852
H	3.415903	-3.101204	1.180318
H	1.859203	-2.654914	0.492322
H	2.496880	-1.773234	1.886890
H	5.353449	-1.680815	0.774283
H	4.554493	-0.264938	1.455145
H	5.170331	-0.228529	-0.202514
H	-4.009918	0.106321	-1.430579
H	-3.735796	1.170835	-0.055775
H	-3.113163	-1.824566	-0.144979
H	-2.842337	-0.788675	1.248495
H	-5.306281	-0.280760	1.351921
H	-5.576663	-1.338521	-0.031135
H	-4.995729	-2.006057	1.489583

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	1.429464
O1	C12	1.338308
O2	C12	1.216510
N3	C6	1.450878
N3	C9	1.444237
N3	C8	1.444419
N4	C7	1.446955
N4	C12	1.343533
N4	H20	1.007747
C5	C7	1.525261
C5	C6	1.530782
C5	H15	1.093562
C5	H14	1.093628
C6	H16	1.095720
C6	H17	1.094436
C7	H19	1.091575
C7	H18	1.089548
C8	H21	1.092206
C8	H23	1.100075
C8	H22	1.091713
C9	H24	1.092129
C9	H25	1.100076
C9	H26	1.091822
C10	H28	1.092639
C10	C11	1.517259
C10	H27	1.090802
C11	C13	1.522118
C11	H29	1.093004
C11	H30	1.091625
C13	H33	1.089906
C13	H31	1.091623
C13	H32	1.091508

Solvation input


CPCM Dielectric	-0.02154758Eh
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	-615.06063584	Eh
Nuclear Repulsion	844.69229634	Eh
Electronic Energy	-1459.75293218	Eh
One Electron Energy	-2511.08070918	Eh
Two Electron Energy	1051.32777700	Eh
Potential Energy	-1227.26064112	Eh
Kinetic Energy	612.20000529	Eh
Virial Ratio	2.00467271
Dispersion correction	-0.011830079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.66509	-4.34704	0.31805
y	-7.76389	7.44213	-0.32176
z	4.43546	-5.29166	-0.85619
μ [Debye]			2.46142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06063584	Eh
Final Single Point Energy	-615.07246591
CPCM Dielectric	-0.02154758	Eh
Nuclear Repulsion	844.69229634	Eh
Dispersion correction	-0.011830079	Eh

Report data

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