propamocarb_CONF79_octanol

Title:	propamocarb_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397915
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_CONF79_octanol
O	-1.418930	0.262562	0.479676
O	-0.446675	1.171760	-1.333341
N	1.769798	-0.890743	-0.102801
N	0.280290	1.644938	0.774954
C	2.746330	1.347207	0.461612
C	2.714324	0.148286	-0.479851
C	1.531407	2.266009	0.397551
C	2.197049	-1.621449	1.067801
C	1.521603	-1.795017	-1.201513
C	-2.401319	-0.370559	-0.342460
C	-3.366048	-1.102277	0.565438
C	-0.502872	1.023670	-0.127069
C	-4.479479	-1.759882	-0.235442
H	2.912914	1.030040	1.494925
H	3.618908	1.952451	0.199783
H	3.736112	-0.261849	-0.567568
H	2.448732	0.502316	-1.479751
H	1.695243	3.116994	1.061387
H	1.422733	2.676966	-0.605935
H	0.210453	1.324482	1.729396
H	1.440575	-2.357525	1.345883
H	2.326634	-0.959579	1.924296
H	3.147211	-2.161507	0.921195
H	2.420178	-2.339359	-1.536565
H	1.124566	-1.251735	-2.060032
H	0.779244	-2.541732	-0.912505
H	-1.920169	-1.068083	-1.034563
H	-2.934269	0.376424	-0.937592
H	-2.828583	-1.858221	1.143934
H	-3.797247	-0.398671	1.282254
H	-4.087569	-2.486447	-0.949807
H	-5.172213	-2.287658	0.420400
H	-5.057219	-1.023126	-0.796705

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	1.336633
O1	C10	1.428929
O2	C12	1.216627
N3	C6	1.453918
N3	C9	1.444465
N3	C8	1.444570
N4	C12	1.346463
N4	H20	1.009222
N4	C7	1.446878
C5	C6	1.524726
C5	C7	1.524578
C5	H14	1.093655
C5	H15	1.093740
C6	H17	1.093470
C6	H16	1.104516
C7	H18	1.091648
C7	H19	1.089807
C8	H23	1.102707
C8	H22	1.090160
C8	H21	1.091508
C9	H25	1.090802
C9	H24	1.102726
C9	H26	1.091882
C10	H28	1.093710
C10	H27	1.094099
C10	C11	1.513404
C11	H30	1.093078
C11	C13	1.521046
C11	H29	1.093150
C13	H32	1.090209
C13	H33	1.091608
C13	H31	1.091699

Solvation input


CPCM Dielectric	-0.02083670Eh
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	-615.06052128	Eh
Nuclear Repulsion	894.40678170	Eh
Electronic Energy	-1509.46730298	Eh
One Electron Energy	-2611.16076875	Eh
Two Electron Energy	1101.69346577	Eh
Potential Energy	-1227.26273472	Eh
Kinetic Energy	612.20221343	Eh
Virial Ratio	2.00466889
Dispersion correction	-0.013898658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.38830	-0.87582	0.51247
y	-9.47383	8.97814	-0.49568
z	0.82564	0.46715	1.29279
μ [Debye]			3.75261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06052128	Eh
Final Single Point Energy	-615.07441994
CPCM Dielectric	-0.0208367	Eh
Nuclear Repulsion	894.4067817	Eh
Dispersion correction	-0.013898658	Eh

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