propamocarb_CONF10_octanol

Title:	propamocarb_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398005
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_CONF10_octanol
O	-1.449616	-0.172053	-0.921260
O	-1.459777	1.877516	0.025657
N	2.410699	-0.941451	-0.078017
N	0.425544	0.984451	-0.896256
C	2.143286	1.378269	0.847671
C	3.072951	0.219493	0.504439
C	1.375899	1.929726	-0.349291
C	1.561782	-1.623109	0.877790
C	3.380165	-1.860663	-0.636270
C	-2.836941	-0.359775	-0.638051
C	-3.084294	-0.855698	0.773732
C	-0.869115	0.973826	-0.535889
C	-4.561565	-1.147319	0.991547
H	1.442159	1.108416	1.642106
H	2.764160	2.180575	1.255356
H	3.646265	-0.061087	1.404452
H	3.806015	0.579437	-0.223738
H	0.849843	2.842169	-0.073285
H	2.079597	2.204157	-1.139063
H	0.841550	0.095508	-1.152110
H	2.120825	-2.019947	1.739397
H	1.055993	-2.460650	0.394809
H	0.787549	-0.961371	1.266266
H	2.870567	-2.702655	-1.107544
H	4.075568	-2.269619	0.112904
H	3.974119	-1.363047	-1.404626
H	-3.167702	-1.107845	-1.360160
H	-3.398746	0.556075	-0.836301
H	-2.498276	-1.762394	0.946528
H	-2.745029	-0.113151	1.499404
H	-5.171474	-0.253135	0.849773
H	-4.926558	-1.908894	0.299701
H	-4.743798	-1.510574	2.003127

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	1.341093
O1	C10	1.428327
O2	C12	1.216910
N3	C9	1.447916
N3	C8	1.448753
N3	C6	1.457952
N4	H20	1.014269
N4	C12	1.343919
N4	C7	1.447719
C5	C6	1.524745
C5	H15	1.093337
C5	H14	1.093401
C5	C7	1.525026
C6	H16	1.103375
C6	H17	1.094159
C7	H18	1.088791
C7	H19	1.092814
C8	H21	1.101080
C8	H22	1.091132
C8	H23	1.090068
C9	H25	1.100951
C9	H26	1.091226
C9	H24	1.091210
C10	C11	1.516659
C10	H27	1.091079
C10	H28	1.092570
C11	H29	1.093331
C11	C13	1.521452
C11	H30	1.092280
C13	H31	1.091629
C13	H33	1.090164
C13	H32	1.091727

Solvation input


CPCM Dielectric	-0.01833732Eh
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	-615.06234382	Eh
Nuclear Repulsion	879.76243072	Eh
Electronic Energy	-1494.82477454	Eh
One Electron Energy	-2581.34094281	Eh
Two Electron Energy	1086.51616827	Eh
Potential Energy	-1227.27183255	Eh
Kinetic Energy	612.20948874	Eh
Virial Ratio	2.00465993
Dispersion correction	-0.013297909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.50268	-2.28575	1.21693
y	-8.62335	7.33426	-1.28910
z	5.69636	-5.55335	0.14301
μ [Debye]			4.52064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06234382	Eh
Final Single Point Energy	-615.07564172
CPCM Dielectric	-0.01833732	Eh
Nuclear Repulsion	879.76243072	Eh
Dispersion correction	-0.013297909	Eh

Report data

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