propamocarb_CONF358_octanol

Title:	propamocarb_CONF358_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397970
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_CONF358_octanol
O	-2.007340	0.189032	-0.294274
O	-0.480991	-0.186976	1.318519
N	2.853695	-0.722557	0.400879
N	-0.176141	1.414292	-0.275735
C	2.221496	1.306384	-0.890306
C	2.384084	-0.207425	-0.873239
C	1.164167	1.828026	0.075607
C	4.265983	-0.485562	0.595917
C	2.543649	-2.125552	0.554866
C	-2.868531	-0.813688	0.251236
C	-4.110989	-0.881272	-0.609134
C	-0.847206	0.421340	0.329916
C	-4.922452	0.405209	-0.630377
H	3.169146	1.801698	-0.662691
H	1.964135	1.614903	-1.908041
H	3.049273	-0.507915	-1.700815
H	1.416932	-0.667244	-1.093682
H	1.377718	1.500774	1.091146
H	1.190015	2.919342	0.085834
H	-0.577282	1.809734	-1.112714
H	4.498072	0.578758	0.543746
H	4.899511	-0.999038	-0.146005
H	4.572164	-0.829435	1.585569
H	3.032841	-2.772467	-0.191243
H	1.467385	-2.286350	0.477581
H	2.855869	-2.472602	1.541736
H	-3.132747	-0.562308	1.282394
H	-2.359356	-1.780773	0.260079
H	-3.838512	-1.175338	-1.626472
H	-4.723046	-1.694958	-0.211788
H	-4.373031	1.230099	-1.084888
H	-5.840549	0.273080	-1.204021
H	-5.207507	0.711499	0.378119

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	1.429923
O1	C12	1.337719
O2	C12	1.217168
N3	C9	1.445073
N3	C8	1.445256
N3	C6	1.452333
N4	C12	1.342794
N4	C7	1.446044
N4	H20	1.008872
C5	H14	1.093245
C5	C6	1.522611
C5	H15	1.094168
C5	C7	1.524153
C6	H16	1.103473
C6	H17	1.093349
C7	H19	1.091670
C7	H18	1.088126
C8	H21	1.090580
C8	H23	1.091516
C8	H22	1.102481
C9	H25	1.090951
C9	H26	1.091713
C9	H24	1.102037
C10	H28	1.092973
C10	H27	1.093750
C10	C11	1.512781
C11	H29	1.093478
C11	H30	1.092970
C11	C13	1.521170
C13	H32	1.090609
C13	H31	1.090361
C13	H33	1.091849

Solvation input


CPCM Dielectric	-0.02397432Eh
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	-615.06256691	Eh
Nuclear Repulsion	865.51783359	Eh
Electronic Energy	-1480.58040050	Eh
One Electron Energy	-2553.39948240	Eh
Two Electron Energy	1072.81908190	Eh
Potential Energy	-1227.26462412	Eh
Kinetic Energy	612.20205721	Eh
Virial Ratio	2.00467249
Dispersion correction	-0.012581971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.29385	-3.40536	-0.11151
y	-3.07523	3.61275	0.53752
z	-3.45728	1.96203	-1.49524
μ [Debye]			4.04865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06256691	Eh
Final Single Point Energy	-615.07514888
CPCM Dielectric	-0.02397432	Eh
Nuclear Repulsion	865.51783359	Eh
Dispersion correction	-0.012581971	Eh

Report data

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