propamocarb_CONF52_octanol

Title:	propamocarb_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397937
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_CONF52_octanol
O	-1.280867	-0.564608	-0.574664
O	-0.718496	0.909405	1.034526
N	1.957788	-0.780635	0.382631
N	0.069177	1.107069	-1.093068
C	2.501316	1.457853	-0.606482
C	2.639346	0.490898	0.564087
C	1.115340	2.063900	-0.803216
C	1.827454	-1.487903	1.635489
C	2.600645	-1.612034	-0.608654
C	-2.184966	-1.235045	0.306830
C	-3.529318	-0.541312	0.417853
C	-0.630060	0.508015	-0.110700
C	-4.229275	-0.342642	-0.918818
H	3.191043	2.288743	-0.431286
H	2.836065	0.993642	-1.538295
H	2.231365	0.970143	1.459130
H	3.714235	0.335868	0.768908
H	0.825625	2.634426	0.079301
H	1.154388	2.777188	-1.629116
H	0.157076	0.597722	-1.960169
H	1.278246	-2.419602	1.484520
H	1.265467	-0.888606	2.353639
H	2.792763	-1.747366	2.100755
H	2.041335	-2.540824	-0.736581
H	3.637175	-1.881620	-0.346536
H	2.626927	-1.121330	-1.582119
H	-1.729726	-1.370109	1.291078
H	-2.310388	-2.226004	-0.134638
H	-4.149208	-1.164668	1.068740
H	-3.419871	0.416323	0.932840
H	-5.217034	0.098584	-0.777615
H	-3.672035	0.324674	-1.577962
H	-4.366411	-1.290632	-1.444779

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	1.429655
O1	C12	1.337659
O2	C12	1.216749
N3	C6	1.454044
N3	C9	1.444692
N3	C8	1.444600
N4	C7	1.447065
N4	C12	1.346419
N4	H20	1.009468
C5	C7	1.525427
C5	H14	1.093981
C5	H15	1.093537
C5	C6	1.524561
C6	H17	1.105157
C6	H16	1.094178
C7	H19	1.091978
C7	H18	1.090078
C8	H21	1.092009
C8	H23	1.102549
C8	H22	1.091204
C9	H26	1.090466
C9	H24	1.091716
C9	H25	1.102623
C10	C11	1.516863
C10	H27	1.092808
C10	H28	1.092073
C11	H29	1.093842
C11	C13	1.521873
C11	H30	1.092820
C13	H31	1.091003
C13	H33	1.092761
C13	H32	1.091008

Solvation input


CPCM Dielectric	-0.02022870Eh
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	-615.05939698	Eh
Nuclear Repulsion	906.15488613	Eh
Electronic Energy	-1521.21428310	Eh
One Electron Energy	-2634.82789098	Eh
Two Electron Energy	1113.61360787	Eh
Potential Energy	-1227.25150645	Eh
Kinetic Energy	612.19210947	Eh
Virial Ratio	2.00468364
Dispersion correction	-0.014610335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.62612	-1.93606	0.69006
y	-4.52934	4.00344	-0.52590
z	-0.10917	-0.95434	-1.06351
μ [Debye]			3.48865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05939698	Eh
Final Single Point Energy	-615.07400731
CPCM Dielectric	-0.0202287	Eh
Nuclear Repulsion	906.15488613	Eh
Dispersion correction	-0.014610335	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License