propamocarb_CONF468_octanol

Title:	propamocarb_CONF468_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397946
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_CONF468_octanol
O	-2.068358	0.356453	0.505376
O	-1.115204	1.223430	-1.343741
N	3.615058	-1.285835	0.304860
N	-0.032314	1.205249	0.653227
C	2.178954	0.698535	-0.386379
C	2.677583	-0.252981	0.702674
C	1.217561	1.746013	0.163555
C	3.047103	-2.271484	-0.585003
C	4.865886	-0.768655	-0.198135
C	-3.263649	0.060581	-0.222258
C	-4.191103	-0.703929	0.697496
C	-1.069765	0.946612	-0.159789
C	-5.500142	-1.036831	-0.002097
H	3.022691	1.229030	-0.836493
H	1.689044	0.147356	-1.193952
H	1.821076	-0.750280	1.168481
H	3.150583	0.342286	1.491819
H	1.686018	2.279954	0.992276
H	1.001519	2.493357	-0.599589
H	-0.074538	0.874886	1.604396
H	2.828209	-1.902191	-1.597982
H	2.117150	-2.663217	-0.168375
H	3.734788	-3.113228	-0.693205
H	5.280797	-0.040250	0.501405
H	4.797266	-0.281788	-1.182334
H	5.592024	-1.579063	-0.292434
H	-3.030525	-0.535575	-1.108582
H	-3.735825	0.988911	-0.557100
H	-3.702542	-1.625394	1.024606
H	-4.392862	-0.113069	1.594710
H	-5.336016	-1.645326	-0.893225
H	-6.162907	-1.596193	0.658325
H	-6.031246	-0.134772	-0.310648

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	C10	1.430284
O1	C12	1.337131
O2	C12	1.216731
N3	C9	1.443970
N3	C8	1.444276
N3	C6	1.450484
N4	C7	1.447201
N4	C12	1.343202
N4	H20	1.007792
C5	C7	1.524439
C5	H14	1.093581
C5	H15	1.093611
C5	C6	1.529722
C6	H17	1.095820
C6	H16	1.094480
C7	H18	1.091478
C7	H19	1.089764
C8	H23	1.092315
C8	H21	1.100190
C8	H22	1.091717
C9	H25	1.100180
C9	H26	1.092213
C9	H24	1.091825
C10	H28	1.094014
C10	H27	1.093306
C10	C11	1.513471
C11	H29	1.093065
C11	H30	1.093076
C11	C13	1.521130
C13	H32	1.090092
C13	H31	1.091473
C13	H33	1.091323

Solvation input


CPCM Dielectric	-0.02225024Eh
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	-615.06165661	Eh
Nuclear Repulsion	834.69685998	Eh
Electronic Energy	-1449.75851659	Eh
One Electron Energy	-2491.02230653	Eh
Two Electron Energy	1041.26378994	Eh
Potential Energy	-1227.26269257	Eh
Kinetic Energy	612.20103596	Eh
Virial Ratio	2.00467268
Dispersion correction	-0.011417048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.65597	-3.55786	0.09811
y	-6.87649	6.69911	-0.17738
z	-0.35313	1.39300	1.03987
μ [Debye]			2.69289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06165661	Eh
Final Single Point Energy	-615.07307366
CPCM Dielectric	-0.02225024	Eh
Nuclear Repulsion	834.69685998	Eh
Dispersion correction	-0.011417048	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License