propamocarb_CONF54_octanol

Title:	propamocarb_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397933
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_CONF54_octanol
O	-1.747292	0.644962	0.668862
O	-0.697961	1.331413	-1.206666
N	1.449745	-0.984034	-0.164049
N	0.191442	1.677514	0.859240
C	2.608465	1.160775	0.443195
C	2.461022	-0.004965	-0.526738
C	1.475760	2.180203	0.430487
C	1.819079	-1.745191	1.007334
C	1.169028	-1.862209	-1.276294
C	-2.872752	0.179438	-0.080469
C	-2.679123	-1.217272	-0.636324
C	-0.733220	1.213651	0.004003
C	-2.395241	-2.266117	0.427810
H	2.776428	0.805731	1.463846
H	3.519925	1.700192	0.170294
H	3.446652	-0.489863	-0.645184
H	2.205905	0.396207	-1.511780
H	1.742740	3.011259	1.086184
H	1.364382	2.602595	-0.567861
H	0.086099	1.445524	1.834943
H	1.039581	-2.473055	1.239535
H	1.921687	-1.101032	1.881341
H	2.765833	-2.298620	0.888447
H	0.393998	-2.580975	-1.003763
H	2.046268	-2.438489	-1.614395
H	0.804803	-1.287849	-2.129654
H	-3.122393	0.885114	-0.875189
H	-3.698286	0.185069	0.633155
H	-3.602424	-1.472679	-1.164049
H	-1.889375	-1.217307	-1.390961
H	-1.457232	-2.075922	0.951028
H	-3.190114	-2.297191	1.176052
H	-2.324263	-3.260638	-0.013897

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	1.429989
O1	C12	1.339323
O2	C12	1.216894
N3	C6	1.453548
N3	C9	1.444674
N3	C8	1.444959
N4	H20	1.008421
N4	C12	1.342237
N4	C7	1.444298
C5	C6	1.523634
C5	C7	1.523947
C5	H14	1.093616
C5	H15	1.093712
C6	H17	1.093769
C6	H16	1.104818
C7	H18	1.091728
C7	H19	1.089733
C8	H23	1.103069
C8	H22	1.090577
C8	H21	1.091476
C9	H26	1.091225
C9	H25	1.102706
C9	H24	1.091590
C10	H28	1.091237
C10	H27	1.091732
C10	C11	1.515673
C11	H30	1.092327
C11	H29	1.093714
C11	C13	1.520870
C13	H33	1.090511
C13	H31	1.090776
C13	H32	1.092087

Solvation input


CPCM Dielectric	-0.02097545Eh
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	-615.05960018	Eh
Nuclear Repulsion	917.55942923	Eh
Electronic Energy	-1532.61902941	Eh
One Electron Energy	-2657.63022790	Eh
Two Electron Energy	1125.01119849	Eh
Potential Energy	-1227.26354292	Eh
Kinetic Energy	612.20394274	Eh
Virial Ratio	2.00466455
Dispersion correction	-0.015671050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.60625	-4.06962	0.53663
y	-11.28022	10.85700	-0.42321
z	0.47279	0.75507	1.22786
μ [Debye]			3.57186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05960018	Eh
Final Single Point Energy	-615.07527123
CPCM Dielectric	-0.02097545	Eh
Nuclear Repulsion	917.55942923	Eh
Dispersion correction	-0.015671050	Eh

Report data

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