propamocarb_CONF379_octanol

Title:	propamocarb_CONF379_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397965
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_CONF379_octanol
O	-1.982884	0.158319	0.326115
O	-1.152045	2.217845	-0.060296
N	2.739193	-1.096909	0.050931
N	0.094663	0.596717	0.930767
C	2.115569	1.285268	-0.353845
C	2.283906	-0.118972	-0.920173
C	1.339439	1.330667	0.957866
C	4.069255	-0.809146	0.539153
C	2.671998	-2.433645	-0.495707
C	-3.258331	0.543169	-0.193881
C	-4.178052	-0.654929	-0.111214
C	-1.017507	1.082312	0.357212
C	-3.744908	-1.833191	-0.970723
H	3.084220	1.765802	-0.192363
H	1.605839	1.889760	-1.108441
H	2.956270	-0.068225	-1.794785
H	1.318395	-0.459044	-1.305104
H	1.937278	0.909229	1.765090
H	1.140196	2.366494	1.234676
H	0.135912	-0.389244	1.136184
H	4.105195	0.159129	1.039660
H	4.833481	-0.801133	-0.255101
H	4.366552	-1.559787	1.273706
H	1.651982	-2.662018	-0.810636
H	2.953114	-3.166842	0.262672
H	3.330507	-2.587855	-1.365536
H	-3.157680	0.876539	-1.230806
H	-3.664439	1.373971	0.388715
H	-4.284419	-0.963828	0.932467
H	-5.166943	-0.313707	-0.428094
H	-2.787889	-2.247311	-0.651403
H	-4.478841	-2.638509	-0.920258
H	-3.648607	-1.544561	-2.019543

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	1.336669
O1	C10	1.430130
O2	C12	1.217312
N3	C6	1.451444
N3	C8	1.445764
N3	C9	1.445749
N4	C12	1.342270
N4	H20	1.007977
N4	C7	1.445297
C5	C6	1.523468
C5	H14	1.093286
C5	H15	1.093001
C5	C7	1.524803
C6	H17	1.093633
C6	H16	1.104353
C7	H18	1.089326
C7	H19	1.090532
C8	H23	1.091520
C8	H22	1.102245
C8	H21	1.090576
C9	H26	1.101825
C9	H24	1.091681
C9	H25	1.091670
C10	H27	1.093837
C10	H28	1.092966
C10	C11	1.512666
C11	H30	1.093047
C11	H29	1.093619
C11	C13	1.521404
C13	H33	1.092064
C13	H32	1.090753
C13	H31	1.090571

Solvation input


CPCM Dielectric	-0.01922763Eh
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	-615.06286135	Eh
Nuclear Repulsion	862.87385485	Eh
Electronic Energy	-1477.93671620	Eh
One Electron Energy	-2547.51358326	Eh
Two Electron Energy	1069.57686706	Eh
Potential Energy	-1227.26912769	Eh
Kinetic Energy	612.20626634	Eh
Virial Ratio	2.00466607
Dispersion correction	-0.012393543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.89434	-5.33250	0.56184
y	-9.56146	8.18862	-1.37284
z	-3.75063	3.83111	0.08048
μ [Debye]			3.77594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06286135	Eh
Final Single Point Energy	-615.07525489
CPCM Dielectric	-0.01922763	Eh
Nuclear Repulsion	862.87385485	Eh
Dispersion correction	-0.012393543	Eh

Report data

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