propamocarb_CONF5_octanol

Title:	propamocarb_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397940
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_CONF5_octanol
O	-1.672047	-0.001578	-0.941531
O	-1.543004	2.059159	-0.030223
N	2.271923	-1.028195	-0.074987
N	0.302484	0.966844	-0.803115
C	2.099069	1.292390	0.871086
C	2.985366	0.113869	0.484392
C	1.303609	1.876594	-0.291174
C	1.457430	-1.700452	0.917525
C	3.198081	-1.962641	-0.681125
C	-3.084124	-0.049526	-0.726545
C	-3.454895	-0.453005	0.687413
C	-1.006890	1.090251	-0.535939
C	-2.885541	-1.798858	1.109756
H	1.420630	1.034130	1.688527
H	2.756048	2.074528	1.260805
H	3.588591	-0.186433	1.358005
H	3.695750	0.460551	-0.272033
H	0.815905	2.800181	0.015971
H	1.986461	2.140623	-1.103389
H	0.658919	0.048916	-1.045922
H	0.709194	-1.027874	1.337159
H	2.049098	-2.103833	1.753959
H	0.923612	-2.532538	0.456267
H	2.652040	-2.795080	-1.127617
H	3.921478	-2.384087	0.033629
H	3.762679	-1.473390	-1.476410
H	-3.442722	-0.797865	-1.435020
H	-3.546706	0.902542	-0.994969
H	-3.152925	0.324103	1.393010
H	-4.547260	-0.488155	0.725368
H	-3.205706	-2.596150	0.435907
H	-1.794766	-1.795634	1.124999
H	-3.220596	-2.063872	2.113104

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	1.429153
O1	C12	1.341279
O2	C12	1.217354
N3	C9	1.448572
N3	C8	1.449279
N3	C6	1.458155
N4	C12	1.342040
N4	H20	1.014196
N4	C7	1.446368
C5	C6	1.524456
C5	H15	1.093271
C5	H14	1.093246
C5	C7	1.524762
C6	H16	1.103296
C6	H17	1.094081
C7	H18	1.088672
C7	H19	1.093477
C8	H22	1.101094
C8	H23	1.090911
C8	H21	1.090097
C9	H25	1.100815
C9	H26	1.091153
C9	H24	1.091087
C10	H28	1.092001
C10	H27	1.091119
C10	C11	1.516425
C11	C13	1.521137
C11	H30	1.093589
C11	H29	1.092222
C13	H32	1.090886
C13	H33	1.090505
C13	H31	1.091903

Solvation input


CPCM Dielectric	-0.01838580Eh
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	-615.06206398	Eh
Nuclear Repulsion	888.15791265	Eh
Electronic Energy	-1503.21997663	Eh
One Electron Energy	-2598.13583056	Eh
Two Electron Energy	1094.91585393	Eh
Potential Energy	-1227.27200968	Eh
Kinetic Energy	612.20994569	Eh
Virial Ratio	2.00465873
Dispersion correction	-0.013737676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.81813	-4.65673	1.16140
y	-10.02260	8.68379	-1.33881
z	5.78739	-5.64314	0.14425
μ [Debye]			4.51989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06206398	Eh
Final Single Point Energy	-615.07580166
CPCM Dielectric	-0.0183858	Eh
Nuclear Repulsion	888.15791265	Eh
Dispersion correction	-0.013737676	Eh

Report data

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