propamocarb_CONF107_octanol

Title:	propamocarb_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398003
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_CONF107_octanol
O	-2.195860	1.130444	-0.013259
O	-0.652992	0.443808	1.483388
N	2.378405	-0.999294	0.331821
N	-0.117425	1.820038	-0.251532
C	2.087565	1.036686	-1.063446
C	1.868313	-0.463210	-0.918481
C	1.314206	1.878271	-0.054117
C	3.814986	-1.159203	0.303672
C	1.732219	-2.243153	0.685303
C	-3.191168	0.271530	0.548750
C	-3.064471	-1.164650	0.076985
C	-0.953724	1.071777	0.485379
C	-3.040695	-1.313385	-1.437000
H	3.149190	1.282929	-0.975426
H	1.798310	1.334303	-2.075906
H	2.309401	-0.979374	-1.787860
H	0.795707	-0.669404	-0.971180
H	1.541954	1.561372	0.961762
H	1.626262	2.921187	-0.134945
H	-0.486131	2.249835	-1.086446
H	4.155403	-1.891981	-0.445988
H	4.177141	-1.491760	1.278103
H	4.311387	-0.213224	0.084508
H	1.891307	-3.051123	-0.046502
H	0.656052	-2.096032	0.786528
H	2.104853	-2.597871	1.648225
H	-4.136214	0.695900	0.207247
H	-3.180456	0.329832	1.639103
H	-2.179157	-1.631623	0.514124
H	-3.923489	-1.703054	0.487108
H	-3.919049	-0.858182	-1.899262
H	-2.156799	-0.853049	-1.880603
H	-3.030407	-2.366073	-1.721690

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	1.429764
O1	C12	1.339770
O2	C12	1.216884
N3	C6	1.452871
N3	C9	1.445576
N3	C8	1.445728
N4	H20	1.008836
N4	C12	1.342508
N4	C7	1.446351
C5	C6	1.522752
C5	H14	1.093358
C5	H15	1.094221
C5	C7	1.524826
C6	H17	1.093516
C6	H16	1.103088
C7	H19	1.091598
C7	H18	1.088257
C8	H21	1.102197
C8	H22	1.091451
C8	H23	1.090561
C9	H26	1.091742
C9	H24	1.101664
C9	H25	1.090883
C10	H27	1.090792
C10	H28	1.091963
C10	C11	1.516980
C11	H29	1.092216
C11	H30	1.093614
C11	C13	1.521459
C13	H33	1.090553
C13	H31	1.091971
C13	H32	1.090855

Solvation input


CPCM Dielectric	-0.02320243Eh
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	-615.06140466	Eh
Nuclear Repulsion	888.51446102	Eh
Electronic Energy	-1503.57586568	Eh
One Electron Energy	-2599.34628940	Eh
Two Electron Energy	1095.77042372	Eh
Potential Energy	-1227.26053962	Eh
Kinetic Energy	612.19913496	Eh
Virial Ratio	2.00467539
Dispersion correction	-0.013862348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.28973	-5.32634	-0.03662
y	-9.53228	9.79532	0.26304
z	-5.33078	3.76519	-1.56558
μ [Debye]			4.03625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06140466	Eh
Final Single Point Energy	-615.07526701
CPCM Dielectric	-0.02320243	Eh
Nuclear Repulsion	888.51446102	Eh
Dispersion correction	-0.013862348	Eh

Report data

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