propamocarb_CONF381_octanol

Title:	propamocarb_CONF381_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397964
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_CONF381_octanol
O	-2.435119	0.922906	-0.907130
O	-1.582891	0.758138	1.178026
N	4.110528	-0.948080	-0.074695
N	-0.279102	1.271275	-0.614358
C	1.826383	0.022855	-0.288569
C	3.176468	0.050813	0.413598
C	1.001643	1.258419	0.052971
C	5.426143	-0.730289	0.485429
C	3.666811	-2.297838	0.198422
C	-3.756180	0.648492	-0.434760
C	-4.017692	-0.831817	-0.231514
C	-1.438592	0.959125	-0.012606
C	-5.461015	-1.069391	0.187877
H	1.984946	-0.018798	-1.370274
H	1.255196	-0.866617	-0.011946
H	3.021558	-0.035759	1.503707
H	3.631707	1.032326	0.249274
H	0.835897	1.323181	1.127735
H	1.548255	2.159943	-0.232731
H	-0.279121	1.377184	-1.617152
H	6.137402	-1.443164	0.064819
H	5.461452	-0.835489	1.581413
H	5.781574	0.271795	0.238871
H	2.716002	-2.507744	-0.291481
H	3.542834	-2.507254	1.273451
H	4.392331	-3.012264	-0.194341
H	-4.412413	1.039874	-1.213391
H	-3.961601	1.211622	0.478779
H	-3.807879	-1.368606	-1.160307
H	-3.345009	-1.233340	0.529032
H	-5.655467	-2.132057	0.333284
H	-5.693203	-0.563199	1.126806
H	-6.163670	-0.707521	-0.565164

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	C12	1.339609
O1	C10	1.429559
O2	C12	1.216068
N3	C8	1.446380
N3	C9	1.446833
N3	C6	1.452131
N4	C7	1.444230
N4	C12	1.343116
N4	H20	1.008371
C5	C7	1.524291
C5	H14	1.094058
C5	C6	1.522022
C5	H15	1.092673
C6	H17	1.094355
C6	H16	1.104459
C7	H19	1.092317
C7	H18	1.089396
C8	H23	1.091464
C8	H21	1.091326
C8	H22	1.101587
C9	H25	1.102231
C9	H24	1.090001
C9	H26	1.091351
C10	C11	1.516909
C10	H28	1.092642
C10	H27	1.090911
C11	C13	1.521680
C11	H29	1.093078
C11	H30	1.091858
C13	H31	1.090052
C13	H32	1.091664
C13	H33	1.091671

Solvation input


CPCM Dielectric	-0.02129422Eh
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	-615.06230893	Eh
Nuclear Repulsion	821.17582544	Eh
Electronic Energy	-1436.23813437	Eh
One Electron Energy	-2464.10123912	Eh
Two Electron Energy	1027.86310475	Eh
Potential Energy	-1227.26438789	Eh
Kinetic Energy	612.20207896	Eh
Virial Ratio	2.00467204
Dispersion correction	-0.010809721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.36829	-6.05064	0.31765
y	-8.10820	8.13600	0.02780
z	1.63613	-2.58777	-0.95164
μ [Debye]			2.55105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06230893	Eh
Final Single Point Energy	-615.07311865
CPCM Dielectric	-0.02129422	Eh
Nuclear Repulsion	821.17582544	Eh
Dispersion correction	-0.010809721	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License