propamocarb_CONF8_octanol

Title:	propamocarb_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465014
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C9H21N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
propamocarb_CONF8_octanol
O	-1.068345	0.198074	-0.798756
O	-1.273988	-1.934648	-0.089761
N	3.113992	0.587259	-0.157976
N	0.625978	-0.729732	0.267093
C	2.825496	-1.828242	0.294831
C	3.659745	-0.576381	0.528455
C	1.423010	-1.768466	0.885124
C	3.858908	1.798475	0.122273
C	-3.717923	3.098838	-0.225203
C	-2.370973	0.155618	-1.362535
C	-3.478088	0.285275	-0.331562
C	-0.612137	-0.918040	-0.189820
C	-3.328641	1.412452	0.645214
H	2.766193	-2.047170	-0.776077
H	3.344881	-2.673290	0.752620
H	4.700503	-0.774479	0.232716
H	3.684219	-0.357098	1.600541
H	0.926612	-2.728635	0.752126
H	1.490807	-1.595302	1.964039
H	1.133985	0.128406	0.059388
H	4.931511	1.721939	-0.099255
H	3.760034	2.062113	1.176624
H	3.455925	2.625955	-0.461498
H	-4.576659	2.667372	-0.716885
H	-3.953122	3.766854	0.592001
H	-3.046418	3.546995	-0.958950
H	-2.526429	-0.751228	-1.948689
H	-2.403842	0.997915	-2.055114
H	-4.432160	0.358115	-0.854922
H	-3.536546	-0.609578	0.293561
H	-2.414355	1.394611	1.244300
H	-2.786071	2.431881	0.129926
H	-4.170168	1.578459	1.304749
H	3.147067	0.410719	-1.155972

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C10	1.420031
O1	C12	1.350792
O2	C12	1.217190
N3	H34	1.014030
N3	C8	1.449305
N3	C6	1.457083
N4	C7	1.447823
N4	H20	1.018633
N4	C12	1.333101
C5	C6	1.522402
C5	H14	1.094664
C5	H15	1.092446
C5	C7	1.522822
C6	H17	1.094556
C6	H16	1.099946
C7	H18	1.089047
C7	H19	1.094824
C8	H21	1.097911
C8	H22	1.091301
C8	H23	1.089911
C9	H25	1.081382
C9	H26	1.090939
C9	H24	1.079510
C9	H32	1.199707
C10	H28	1.090968
C10	C11	1.518361
C10	H27	1.090923
C11	H30	1.093141
C11	H29	1.090626
C11	C13	1.498984
C13	H31	1.093225
C13	H33	1.081995
C13	H32	1.264571

Solvation input


CPCM Dielectric	-0.11138596Eh
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	-615.41617025	Eh
Nuclear Repulsion	862.26276222	Eh
Electronic Energy	-1477.67893247	Eh
One Electron Energy	-2532.21607191	Eh
Two Electron Energy	1054.53713944	Eh
Potential Energy	-1227.90972128	Eh
Kinetic Energy	612.49355103	Eh
Virial Ratio	2.00477167

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.19143	-4.62096	-4.42953
y	11.12577	-6.31619	4.80958
z	1.74696	-1.69392	0.05304
μ [Debye]			16.62026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.41617025	Eh
Dispersion correction	-0.01224482	Eh
Final Single Point Energy	-615.42841507	Eh
CPCM Dielectric	-0.11138596	Eh
Nuclear Repulsion	862.26276222	Eh

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