propamocarb_CONF489_octanol

Title:	propamocarb_CONF489_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397942
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_CONF489_octanol
O	-2.463156	0.430958	0.120824
O	-0.808124	-0.965875	0.736405
N	3.617262	-0.450093	0.399515
N	-0.388287	1.197164	0.185072
C	1.753859	0.577167	-0.909346
C	3.253862	0.408926	-0.714286
C	1.048545	1.111568	0.331516
C	5.049717	-0.448999	0.591827
C	3.123939	-1.800480	0.238977
C	-3.429201	-0.610711	0.293094
C	-4.794366	-0.042364	-0.023663
C	-1.184725	0.132454	0.369176
C	-4.947625	0.443716	-1.456929
H	1.602085	1.271468	-1.740364
H	1.295713	-0.365689	-1.217684
H	3.697254	1.393087	-0.532422
H	3.690648	0.046165	-1.661762
H	1.277732	0.493845	1.198871
H	1.414544	2.113258	0.562294
H	-0.786505	2.039108	-0.200146
H	5.610074	-0.853212	-0.266924
H	5.313807	-1.046054	1.466620
H	5.407311	0.567281	0.767871
H	3.452353	-2.414699	1.078920
H	3.474710	-2.287714	-0.685485
H	2.033815	-1.827195	0.235796
H	-3.401674	-0.980983	1.320888
H	-3.200212	-1.447660	-0.372766
H	-5.516736	-0.838476	0.174157
H	-5.029714	0.762429	0.678154
H	-4.719013	-0.350641	-2.170455
H	-5.970623	0.770244	-1.647299
H	-4.292859	1.287052	-1.677950

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	1.431081
O1	C12	1.336102
O2	C12	1.217790
N3	C8	1.445307
N3	C9	1.446612
N3	C6	1.452765
N4	H20	1.007889
N4	C7	1.446810
N4	C12	1.342317
C5	H15	1.092679
C5	C6	1.521960
C5	H14	1.093472
C5	C7	1.524070
C6	H16	1.094643
C6	H17	1.104576
C7	H18	1.089226
C7	H19	1.091145
C8	H22	1.091550
C8	H21	1.102198
C8	H23	1.091646
C9	H25	1.102301
C9	H26	1.090456
C9	H24	1.091158
C10	H27	1.092804
C10	H28	1.093750
C10	C11	1.512293
C11	H29	1.093044
C11	H30	1.093448
C11	C13	1.521188
C13	H33	1.090314
C13	H32	1.090590
C13	H31	1.091964

Solvation input


CPCM Dielectric	-0.02105494Eh
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	-615.06317600	Eh
Nuclear Repulsion	841.92468493	Eh
Electronic Energy	-1456.98786094	Eh
One Electron Energy	-2505.99447224	Eh
Two Electron Energy	1049.00661130	Eh
Potential Energy	-1227.26359934	Eh
Kinetic Energy	612.20042334	Eh
Virial Ratio	2.00467617
Dispersion correction	-0.011753567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.31347	-5.47894	-0.16547
y	-1.31706	2.46614	1.14907
z	-4.56426	3.74001	-0.82425
μ [Debye]			3.61895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.063176	Eh
Final Single Point Energy	-615.07492957
CPCM Dielectric	-0.02105494	Eh
Nuclear Repulsion	841.92468493	Eh
Dispersion correction	-0.011753567	Eh

Report data

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