propamocarb_CONF12_octanol

Title:	propamocarb_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398001
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_CONF12_octanol
O	-1.436573	-0.164864	-0.936054
O	-1.461661	1.886994	0.007282
N	2.381394	-0.943783	-0.072468
N	0.432816	0.999165	-0.902719
C	2.133723	1.376727	0.857536
C	3.054253	0.210443	0.512971
C	1.378501	1.940931	-0.341704
C	1.536800	-1.627857	0.886389
C	3.341269	-1.864573	-0.644923
C	-2.819580	-0.367534	-0.645686
C	-3.052683	-0.863618	0.768988
C	-0.863983	0.984544	-0.548023
C	-4.526962	-1.161009	0.999441
H	1.424860	1.108490	1.645642
H	2.759492	2.170731	1.273598
H	3.624558	-0.078072	1.412057
H	3.790448	0.565379	-0.214418
H	0.851513	2.852079	-0.063118
H	2.089871	2.220097	-1.122724
H	0.852227	0.106185	-1.141270
H	1.016743	-2.454849	0.400549
H	0.774419	-0.962419	1.291650
H	2.103335	-2.039149	1.736118
H	2.822938	-2.702710	-1.113036
H	4.042702	-2.278420	0.095056
H	3.928168	-1.365770	-1.417510
H	-3.145807	-1.120794	-1.364229
H	-3.393416	0.541078	-0.842070
H	-2.461203	-1.767459	0.937660
H	-2.710510	-0.118549	1.490756
H	-5.141503	-0.269691	0.859923
H	-4.894117	-1.925975	0.312575
H	-4.699605	-1.522251	2.013337

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	1.341479
O1	C10	1.427619
O2	C12	1.216552
N3	C9	1.448074
N3	C8	1.449380
N3	C6	1.458669
N4	H20	1.015000
N4	C12	1.344511
N4	C7	1.447750
C5	C6	1.525227
C5	H15	1.093223
C5	H14	1.093412
C5	C7	1.525406
C6	H16	1.103107
C6	H17	1.094101
C7	H19	1.092691
C7	H18	1.088815
C8	H23	1.100982
C8	H21	1.091062
C8	H22	1.090078
C9	H25	1.100385
C9	H26	1.090938
C9	H24	1.090995
C10	C11	1.517148
C10	H27	1.090930
C10	H28	1.092442
C11	H29	1.093265
C11	C13	1.521528
C11	H30	1.092318
C13	H31	1.091592
C13	H33	1.090086
C13	H32	1.091678

Solvation input


CPCM Dielectric	-0.01839831Eh
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	-615.06224855	Eh
Nuclear Repulsion	880.93845168	Eh
Electronic Energy	-1496.00070023	Eh
One Electron Energy	-2583.69147955	Eh
Two Electron Energy	1087.69077932	Eh
Potential Energy	-1227.27351668	Eh
Kinetic Energy	612.21126813	Eh
Virial Ratio	2.00465686
Dispersion correction	-0.013365347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.49367	-2.26158	1.23209
y	-8.73047	7.42047	-1.31000
z	5.80057	-5.62153	0.17904
μ [Debye]			4.59371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06224855	Eh
Final Single Point Energy	-615.0756139
CPCM Dielectric	-0.01839831	Eh
Nuclear Repulsion	880.93845168	Eh
Dispersion correction	-0.013365347	Eh

Report data

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