propamocarb_CONF643_octanol

Title:	propamocarb_CONF643_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397921
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_CONF643_octanol
O	-2.211645	0.450808	0.348248
O	-1.169388	1.849105	-1.078505
N	3.634933	-1.037209	-0.133179
N	-0.159866	1.117013	0.821636
C	2.098605	0.922546	-0.226096
C	2.508540	-0.359982	0.485452
C	1.117905	1.755390	0.590931
C	3.317078	-1.547146	-1.448482
C	4.117810	-2.101322	0.718455
C	-3.398536	0.474581	-0.450805
C	-4.398375	-0.476471	0.168273
C	-1.173788	1.187795	-0.056733
C	-3.949094	-1.929632	0.175425
H	2.990037	1.531026	-0.402264
H	1.659426	0.714917	-1.204949
H	1.637499	-1.032978	0.575467
H	2.802527	-0.103644	1.508415
H	1.548670	1.980794	1.568131
H	0.948605	2.713718	0.100365
H	-0.244460	0.487253	1.604019
H	2.485047	-2.270339	-1.447766
H	4.188612	-2.049741	-1.871333
H	3.052725	-0.739985	-2.131798
H	5.003927	-2.563318	0.279112
H	3.379264	-2.901121	0.890111
H	4.405250	-1.704362	1.693779
H	-3.169722	0.172972	-1.476406
H	-3.805353	1.488507	-0.480795
H	-4.640273	-0.147377	1.182615
H	-5.321045	-0.380143	-0.409704
H	-4.733248	-2.574929	0.573158
H	-3.719617	-2.278834	-0.833242
H	-3.061459	-2.083308	0.790012

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	1.335779
O1	C10	1.431000
O2	C12	1.217115
N3	C8	1.446060
N3	C9	1.445955
N3	C6	1.452619
N4	C7	1.446876
N4	C12	1.343347
N4	H20	1.007907
C5	C7	1.524118
C5	C6	1.522900
C5	H14	1.093588
C5	H15	1.092768
C6	H16	1.104418
C6	H17	1.094802
C7	H18	1.091460
C7	H19	1.089821
C8	H21	1.102399
C8	H22	1.091319
C8	H23	1.090097
C9	H24	1.091635
C9	H26	1.091538
C9	H25	1.102086
C10	H28	1.092907
C10	H27	1.093243
C10	C11	1.512427
C11	C13	1.521046
C11	H30	1.093003
C11	H29	1.093484
C13	H33	1.090518
C13	H31	1.090641
C13	H32	1.091792

Solvation input


CPCM Dielectric	-0.02223949Eh
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	-615.06281898	Eh
Nuclear Repulsion	840.38678116	Eh
Electronic Energy	-1455.44960013	Eh
One Electron Energy	-2502.42933146	Eh
Two Electron Energy	1046.97973133	Eh
Potential Energy	-1227.26355012	Eh
Kinetic Energy	612.20073115	Eh
Virial Ratio	2.00467508
Dispersion correction	-0.011328217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.75004	-4.90150	-0.15146
y	-11.09699	10.07789	-1.01910
z	0.67359	0.53480	1.20839
μ [Debye]			4.03634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06281898	Eh
Final Single Point Energy	-615.07414719
CPCM Dielectric	-0.02223949	Eh
Nuclear Repulsion	840.38678116	Eh
Dispersion correction	-0.011328217	Eh

Report data

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