propamocarb_CONF139_octanol

Title:	propamocarb_CONF139_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398000
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_CONF139_octanol
O	-1.919240	-0.497165	0.411083
O	-1.399709	1.689174	0.623051
N	3.134216	-0.897364	-0.279781
N	-0.066960	0.257101	-0.529449
C	2.006694	1.196922	0.471956
C	2.567971	-0.170196	0.841550
C	1.041847	1.168967	-0.707196
C	4.297398	-0.239290	-0.830439
C	3.445705	-2.258388	0.092142
C	-3.210541	-0.291317	0.990356
C	-4.233761	0.164838	-0.029888
C	-1.146533	0.575513	0.203103
C	-4.397430	-0.795076	-1.197435
H	1.498168	1.599472	1.352026
H	2.808961	1.903343	0.243360
H	1.760815	-0.779303	1.258632
H	3.301392	-0.041633	1.656998
H	0.652502	2.170271	-0.891801
H	1.561947	0.868982	-1.616075
H	0.088418	-0.714666	-0.748482
H	4.049004	0.752967	-1.207484
H	4.684569	-0.813199	-1.673865
H	5.117845	-0.122696	-0.103952
H	2.549410	-2.766819	0.452073
H	4.211061	-2.335258	0.880744
H	3.810879	-2.811879	-0.774829
H	-3.149695	0.406921	1.826450
H	-3.489396	-1.265168	1.394316
H	-5.184343	0.265567	0.500830
H	-3.983558	1.163702	-0.393588
H	-3.488485	-0.872903	-1.793961
H	-4.656164	-1.798127	-0.854637
H	-5.193088	-0.462994	-1.864560

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	1.430171
O1	C12	1.338271
O2	C12	1.216838
N3	C6	1.451479
N3	C9	1.444901
N3	C8	1.445433
N4	C7	1.446564
N4	C12	1.342943
N4	H20	1.008191
C5	C7	1.523847
C5	C6	1.523366
C5	H15	1.093124
C5	H14	1.093238
C6	H17	1.104260
C6	H16	1.093833
C7	H19	1.089292
C7	H18	1.090082
C8	H22	1.091165
C8	H21	1.090154
C8	H23	1.102048
C9	H24	1.091511
C9	H25	1.101622
C9	H26	1.091487
C10	C11	1.515241
C10	H28	1.090564
C10	H27	1.091005
C11	H30	1.092066
C11	H29	1.093350
C11	C13	1.520325
C13	H31	1.089991
C13	H33	1.090140
C13	H32	1.091130

Solvation input


CPCM Dielectric	-0.01906249Eh
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	-615.06237029	Eh
Nuclear Repulsion	860.41199999	Eh
Electronic Energy	-1475.47437027	Eh
One Electron Energy	-2542.64587781	Eh
Two Electron Energy	1067.17150754	Eh
Potential Energy	-1227.28430167	Eh
Kinetic Energy	612.22193139	Eh
Virial Ratio	2.00463956
Dispersion correction	-0.012534140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.35559	-5.65984	0.69575
y	-4.95228	3.79713	-1.15515
z	-2.28525	2.04736	-0.23789
μ [Debye]			3.48053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06237029	Eh
Final Single Point Energy	-615.07490443
CPCM Dielectric	-0.01906249	Eh
Nuclear Repulsion	860.41199999	Eh
Dispersion correction	-0.012534140	Eh

Report data

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