propamocarb_CONF456_octanol

Title:	propamocarb_CONF456_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397949
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_CONF456_octanol
O	-2.434074	0.429171	0.047497
O	-0.840002	-1.148970	0.254238
N	3.638674	-0.649530	-0.122191
N	-0.396549	0.865395	-0.696523
C	1.823019	0.981668	0.404568
C	3.313152	0.715497	0.252654
C	1.025711	0.648000	-0.850703
C	3.213581	-1.611206	0.871294
C	5.054523	-0.776716	-0.382494
C	-3.407231	-0.451813	0.617374
C	-4.735877	0.269658	0.650974
C	-1.190484	-0.037671	-0.099211
C	-5.275016	0.643888	-0.721093
H	1.416237	0.432865	1.257547
H	1.697061	2.041876	0.641048
H	3.818160	1.006269	1.190991
H	3.710759	1.376659	-0.523667
H	1.364444	1.268693	-1.682020
H	1.193475	-0.385321	-1.151467
H	-0.759629	1.791090	-0.861631
H	3.506713	-2.615359	0.561321
H	2.128444	-1.617462	0.978918
H	3.648758	-1.431506	1.868000
H	5.357813	-0.086699	-1.171996
H	5.287271	-1.787265	-0.723442
H	5.684015	-0.570624	0.498254
H	-3.105139	-0.738547	1.627842
H	-3.484146	-1.363355	0.017773
H	-5.440313	-0.399603	1.151285
H	-4.657862	1.157244	1.284609
H	-5.365918	-0.233946	-1.363804
H	-6.265840	1.091726	-0.637788
H	-4.636052	1.364704	-1.231785

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	1.431058
O1	C12	1.336406
O2	C12	1.217682
N3	C9	1.445186
N3	C8	1.446560
N3	C6	1.452505
N4	H20	1.007968
N4	C7	1.447016
N4	C12	1.342625
C5	H15	1.093540
C5	H14	1.092808
C5	C6	1.521322
C5	C7	1.524054
C6	H17	1.094487
C6	H16	1.104562
C7	H19	1.089200
C7	H18	1.091370
C8	H21	1.091024
C8	H23	1.102313
C8	H22	1.090479
C9	H24	1.091523
C9	H25	1.091616
C9	H26	1.102021
C10	C11	1.512266
C10	H27	1.092942
C10	H28	1.093776
C11	H29	1.092910
C11	C13	1.520949
C11	H30	1.093338
C13	H32	1.090519
C13	H33	1.090255
C13	H31	1.091757

Solvation input


CPCM Dielectric	-0.02118547Eh
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	-615.06333524	Eh
Nuclear Repulsion	840.38245694	Eh
Electronic Energy	-1455.44579218	Eh
One Electron Energy	-2502.88926794	Eh
Two Electron Energy	1047.44347576	Eh
Potential Energy	-1227.26633940	Eh
Kinetic Energy	612.20300416	Eh
Virial Ratio	2.00467219
Dispersion correction	-0.011713434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.14959	-5.24575	-0.09616
y	0.63378	0.80626	1.44004
z	1.22027	-1.22279	-0.00251
μ [Debye]			3.66845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06333524	Eh
Final Single Point Energy	-615.07504867
CPCM Dielectric	-0.02118547	Eh
Nuclear Repulsion	840.38245694	Eh
Dispersion correction	-0.011713434	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License