propamocarb_CONF166_octanol

Title:	propamocarb_CONF166_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397997
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_CONF166_octanol
O	-2.024622	-0.107775	0.908709
O	-1.467336	1.964914	0.210573
N	2.861402	-0.991682	-0.035051
N	0.081393	0.539817	1.063640
C	1.771164	1.163764	-0.652414
C	2.052617	-0.288830	-1.014126
C	1.239722	1.351648	0.763487
C	4.201667	-0.457605	0.056008
C	2.896023	-2.409024	-0.314020
C	-3.404144	0.113407	0.600685
C	-3.725054	-0.048352	-0.871698
C	-1.158140	0.885071	0.679435
C	-3.327203	-1.400017	-1.443173
H	2.666955	1.780009	-0.766230
H	1.048246	1.554650	-1.373421
H	2.507362	-0.322494	-2.019862
H	1.099806	-0.819294	-1.100385
H	2.007832	1.095801	1.492320
H	0.993914	2.400295	0.931485
H	0.243062	-0.411866	1.353939
H	4.765753	-0.993887	0.821025
H	4.189356	0.592872	0.347415
H	4.765656	-0.534518	-0.887560
H	3.361509	-2.656759	-1.281301
H	1.884340	-2.818711	-0.320634
H	3.456821	-2.932348	0.462663
H	-3.724022	1.091635	0.965443
H	-3.933610	-0.642664	1.182160
H	-4.806239	0.086469	-0.966528
H	-3.268459	0.755728	-1.451935
H	-3.789395	-2.220194	-0.890618
H	-3.643355	-1.487280	-2.483181
H	-2.247333	-1.552798	-1.422223

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	1.337573
O1	C10	1.430693
O2	C12	1.217167
N3	C8	1.445628
N3	C9	1.444950
N3	C6	1.451455
N4	C12	1.342854
N4	H20	1.008023
N4	C7	1.445990
C5	H15	1.093276
C5	C7	1.523977
C5	C6	1.523181
C5	H14	1.093231
C6	H16	1.104279
C6	H17	1.093929
C7	H18	1.089334
C7	H19	1.090094
C8	H22	1.090216
C8	H21	1.091349
C8	H23	1.101962
C9	H26	1.091604
C9	H24	1.101673
C9	H25	1.091508
C10	H27	1.091925
C10	C11	1.515606
C10	H28	1.090913
C11	H29	1.093677
C11	C13	1.520483
C11	H30	1.091649
C13	H33	1.090825
C13	H32	1.090497
C13	H31	1.091618

Solvation input


CPCM Dielectric	-0.01896642Eh
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	-615.06220684	Eh
Nuclear Repulsion	870.17124894	Eh
Electronic Energy	-1485.23345578	Eh
One Electron Energy	-2562.13565474	Eh
Two Electron Energy	1076.90219896	Eh
Potential Energy	-1227.27696436	Eh
Kinetic Energy	612.21475752	Eh
Virial Ratio	2.00465106
Dispersion correction	-0.012862403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.11854	-6.42880	0.68973
y	-7.73255	6.47133	-1.26122
z	-6.77486	6.72469	-0.05018
μ [Debye]			3.65606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06220684	Eh
Final Single Point Energy	-615.07506925
CPCM Dielectric	-0.01896642	Eh
Nuclear Repulsion	870.17124894	Eh
Dispersion correction	-0.012862403	Eh

Report data

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