propamocarb_CONF34_octanol

Title:	propamocarb_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397976
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_CONF34_octanol
O	-1.708853	0.231138	0.371222
O	-1.182356	2.278053	-0.402971
N	2.204640	-1.077544	0.163049
N	0.292368	1.046073	0.825043
C	2.335611	1.321712	-0.563964
C	3.068567	0.032655	-0.212981
C	1.461196	1.859506	0.562498
C	1.430608	-1.567676	-0.958080
C	2.978215	-2.151469	0.750331
C	-3.023472	0.334630	-0.181659
C	-3.772816	-0.935011	0.155278
C	-0.880498	1.267715	0.205307
C	-3.152222	-2.194546	-0.428501
H	3.097600	2.071832	-0.793724
H	1.739314	1.213170	-1.474471
H	3.725876	0.241319	0.636402
H	3.729665	-0.245171	-1.052028
H	2.045319	1.919658	1.484202
H	1.137242	2.874388	0.336693
H	0.505028	0.092462	1.091746
H	0.784844	-0.789376	-1.365938
H	0.783660	-2.385797	-0.635742
H	2.057678	-1.943064	-1.782754
H	3.512222	-1.794875	1.632848
H	3.721758	-2.582291	0.061123
H	2.317597	-2.959611	1.069291
H	-2.966101	0.467663	-1.266085
H	-3.539936	1.202658	0.236293
H	-3.871661	-1.027127	1.240456
H	-4.787670	-0.811559	-0.232380
H	-3.775372	-3.065282	-0.220397
H	-3.047378	-2.119028	-1.513055
H	-2.164401	-2.397941	-0.012931

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	1.337233
O1	C10	1.429899
O2	C12	1.217334
N3	C6	1.456129
N3	C9	1.447976
N3	C8	1.447855
N4	H20	1.012783
N4	C12	1.344921
N4	C7	1.448020
C5	C6	1.523838
C5	H14	1.093662
C5	H15	1.093789
C5	C7	1.524054
C6	H16	1.094097
C6	H17	1.103738
C7	H19	1.088999
C7	H18	1.092866
C8	H21	1.090463
C8	H23	1.101917
C8	H22	1.091680
C9	H24	1.091402
C9	H26	1.091442
C9	H25	1.101577
C10	H27	1.094061
C10	H28	1.093111
C10	C11	1.512293
C11	H29	1.093557
C11	H30	1.093365
C11	C13	1.520646
C13	H31	1.090782
C13	H32	1.092224
C13	H33	1.090806

Solvation input


CPCM Dielectric	-0.01869466Eh
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	-615.06303077	Eh
Nuclear Repulsion	882.02706798	Eh
Electronic Energy	-1497.09009876	Eh
One Electron Energy	-2585.80633809	Eh
Two Electron Energy	1088.71623933	Eh
Potential Energy	-1227.26978912	Eh
Kinetic Energy	612.20675834	Eh
Virial Ratio	2.00466554
Dispersion correction	-0.013352908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.75556	-3.86168	0.89388
y	-11.57215	10.13205	-1.44010
z	-2.66512	2.79783	0.13271
μ [Debye]			4.32144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06303077	Eh
Final Single Point Energy	-615.07638368
CPCM Dielectric	-0.01869466	Eh
Nuclear Repulsion	882.02706798	Eh
Dispersion correction	-0.013352908	Eh

Report data

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