propamocarb_CONF400_octanol

Title:	propamocarb_CONF400_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397961
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_CONF400_octanol
O	-2.180857	0.558172	0.163404
O	-0.886823	1.160713	-1.578820
N	3.091524	-1.461546	-0.215545
N	-0.180083	1.393560	0.572288
C	2.234213	0.806450	0.543135
C	2.114794	-0.401059	-0.388312
C	1.160763	1.860321	0.297206
C	2.993475	-2.134699	1.058478
C	4.446633	-1.054444	-0.502814
C	-3.244661	0.198751	-0.722755
C	-4.381754	-0.348576	0.110653
C	-1.060061	1.044405	-0.380008
C	-4.040166	-1.629975	0.856345
H	2.187510	0.489957	1.589822
H	3.205066	1.292821	0.411521
H	2.174037	-0.054463	-1.425286
H	1.124439	-0.851309	-0.272248
H	1.355638	2.729095	0.928769
H	1.199708	2.211793	-0.733580
H	-0.420901	1.207339	1.533897
H	3.610815	-3.035895	1.051820
H	1.963496	-2.447926	1.240419
H	3.314884	-1.532421	1.921422
H	5.098295	-1.930397	-0.538370
H	4.882055	-0.359736	0.231171
H	4.495243	-0.572795	-1.481322
H	-2.901499	-0.552335	-1.439705
H	-3.572983	1.076364	-1.285483
H	-4.728967	0.418529	0.808175
H	-5.212615	-0.533633	-0.574862
H	-3.721434	-2.414792	0.167337
H	-3.241478	-1.483320	1.584177
H	-4.908075	-2.005165	1.399780

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	1.430434
O1	C12	1.337125
O2	C12	1.216836
N3	C6	1.452062
N3	C9	1.443806
N3	C8	1.444259
N4	C7	1.446169
N4	H20	1.008644
N4	C12	1.342810
C5	C7	1.524277
C5	C6	1.529684
C5	H15	1.093817
C5	H14	1.094487
C6	H16	1.094967
C6	H17	1.094074
C7	H19	1.089756
C7	H18	1.091612
C8	H21	1.092386
C8	H23	1.100325
C8	H22	1.091820
C9	H26	1.091708
C9	H24	1.092347
C9	H25	1.100430
C10	H28	1.093006
C10	H27	1.093576
C10	C11	1.512321
C11	H30	1.092935
C11	C13	1.521421
C11	H29	1.093409
C13	H31	1.091907
C13	H32	1.090481
C13	H33	1.090576

Solvation input


CPCM Dielectric	-0.02250517Eh
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	-615.06142875	Eh
Nuclear Repulsion	849.65505579	Eh
Electronic Energy	-1464.71648454	Eh
One Electron Energy	-2521.11773912	Eh
Two Electron Energy	1056.40125459	Eh
Potential Energy	-1227.26326543	Eh
Kinetic Energy	612.20183668	Eh
Virial Ratio	2.00467100
Dispersion correction	-0.011987318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.47573	-5.47694	-0.00121
y	-7.62823	7.76193	0.13370
z	4.98358	-3.30287	1.68071
μ [Debye]			4.28553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06142875	Eh
Final Single Point Energy	-615.07341607
CPCM Dielectric	-0.02250517	Eh
Nuclear Repulsion	849.65505579	Eh
Dispersion correction	-0.011987318	Eh

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