propamocarb_CONF188_octanol

Title:	propamocarb_CONF188_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397995
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_CONF188_octanol
O	-2.278500	1.235755	0.141398
O	-0.978132	-0.608896	0.170224
N	3.416470	-0.934457	-0.186589
N	-0.203802	1.377898	-0.610044
C	2.010187	1.023734	0.452345
C	3.405448	0.443755	0.270839
C	1.159934	0.937291	-0.809746
C	2.776654	-1.833497	0.748635
C	4.766798	-1.365849	-0.467111
C	-3.400268	0.496228	0.631493
C	-4.137108	-0.248024	-0.465811
C	-1.136610	0.572954	-0.076481
C	-5.357273	-0.964606	0.093556
H	1.492516	0.530919	1.279117
H	2.117892	2.071211	0.746875
H	3.958455	0.558978	1.219896
H	3.943729	1.044211	-0.469250
H	1.594200	1.557841	-1.595106
H	1.148540	-0.081452	-1.194572
H	-0.405463	2.362680	-0.686347
H	2.846695	-2.858545	0.381467
H	1.715298	-1.607575	0.853189
H	3.225699	-1.810369	1.755095
H	4.762432	-2.379541	-0.871662
H	5.423049	-1.365605	0.418438
H	5.224499	-0.715638	-1.215106
H	-4.052146	1.248586	1.077588
H	-3.091623	-0.183755	1.428798
H	-4.444232	0.459009	-1.240833
H	-3.473228	-0.973718	-0.940494
H	-5.892282	-1.496105	-0.693617
H	-5.076778	-1.698293	0.851550
H	-6.059439	-0.266128	0.552814

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	1.338166
O1	C10	1.430195
O2	C12	1.217681
N3	C9	1.445053
N3	C8	1.446472
N3	C6	1.452181
N4	C7	1.446994
N4	C12	1.342667
N4	H20	1.008110
C5	C7	1.524230
C5	H15	1.093415
C5	H14	1.092887
C5	C6	1.521865
C6	H17	1.094544
C6	H16	1.104447
C7	H18	1.091082
C7	H19	1.089063
C8	H23	1.102333
C8	H22	1.090160
C8	H21	1.091074
C9	H26	1.091678
C9	H25	1.102208
C9	H24	1.091445
C10	H27	1.090866
C10	H28	1.092398
C10	C11	1.516878
C11	H30	1.092105
C11	C13	1.521573
C11	H29	1.093106
C13	H31	1.090123
C13	H32	1.091572
C13	H33	1.091708

Solvation input


CPCM Dielectric	-0.02034953Eh
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	-615.06258554	Eh
Nuclear Repulsion	844.60904901	Eh
Electronic Energy	-1459.67163455	Eh
One Electron Energy	-2511.44302845	Eh
Two Electron Energy	1051.77139390	Eh
Potential Energy	-1227.26436650	Eh
Kinetic Energy	612.20178096	Eh
Virial Ratio	2.00467298
Dispersion correction	-0.011885729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.72585	-4.55078	0.17507
y	-5.17782	6.50068	1.32286
z	1.55207	-1.52402	0.02804
μ [Debye]			3.39250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06258554	Eh
Final Single Point Energy	-615.07447127
CPCM Dielectric	-0.02034953	Eh
Nuclear Repulsion	844.60904901	Eh
Dispersion correction	-0.011885729	Eh

Report data

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