propamocarb_CONF432_octanol

Title:	propamocarb_CONF432_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397953
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_CONF432_octanol
O	-2.014777	0.557282	-1.087758
O	-1.383916	1.456845	0.885421
N	3.510143	-1.056490	0.388008
N	0.022347	1.387281	-0.895774
C	1.977143	0.900374	0.582386
C	2.569051	-0.189554	-0.300268
C	1.178273	1.927485	-0.212450
C	4.179792	-1.922336	-0.557396
C	2.878052	-1.839527	1.427872
C	-3.311530	0.238713	-0.577081
C	-3.331995	-1.055945	0.213120
C	-1.140332	1.151536	-0.266718
C	-4.753299	-1.412005	0.623249
H	1.337585	0.478385	1.361188
H	2.788072	1.427681	1.092554
H	3.107342	0.290714	-1.123793
H	1.756003	-0.775931	-0.763553
H	0.855834	2.733765	0.446804
H	1.813649	2.385298	-0.972220
H	0.142577	1.027681	-1.829350
H	3.498021	-2.603209	-1.092340
H	4.921612	-2.537320	-0.044849
H	4.707426	-1.329062	-1.306585
H	2.477916	-1.201506	2.215935
H	3.613350	-2.497418	1.893980
H	2.053854	-2.471817	1.059379
H	-3.939893	0.145586	-1.464003
H	-3.704826	1.067033	0.016781
H	-2.909738	-1.859587	-0.395838
H	-2.704797	-0.965512	1.102459
H	-5.398085	-1.552946	-0.246280
H	-4.774352	-2.336781	1.199888
H	-5.199282	-0.630897	1.241841

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	1.429631
O1	C12	1.338618
O2	C12	1.216541
N3	C6	1.452913
N3	C8	1.446343
N3	C9	1.447067
N4	C7	1.447383
N4	C12	1.342799
N4	H20	1.007637
C5	C7	1.524767
C5	C6	1.522293
C5	H15	1.093586
C5	H14	1.092539
C6	H16	1.094810
C6	H17	1.104318
C7	H19	1.091121
C7	H18	1.090262
C8	H23	1.091630
C8	H21	1.102073
C8	H22	1.091424
C9	H26	1.102216
C9	H25	1.091211
C9	H24	1.090056
C10	H28	1.092460
C10	C11	1.516897
C10	H27	1.090937
C11	C13	1.521542
C11	H29	1.093147
C11	H30	1.092007
C13	H32	1.090030
C13	H33	1.091644
C13	H31	1.091647

Solvation input


CPCM Dielectric	-0.02160479Eh
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	-615.06217109	Eh
Nuclear Repulsion	845.65516315	Eh
Electronic Energy	-1460.71733424	Eh
One Electron Energy	-2513.05067272	Eh
Two Electron Energy	1052.33333848	Eh
Potential Energy	-1227.26148829	Eh
Kinetic Energy	612.19931719	Eh
Virial Ratio	2.00467634
Dispersion correction	-0.011560974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.88450	-3.66718	0.21732
y	-10.39382	9.72721	-0.66661
z	1.91228	-3.23470	-1.32242
μ [Debye]			3.80455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06217109	Eh
Final Single Point Energy	-615.07373207
CPCM Dielectric	-0.02160479	Eh
Nuclear Repulsion	845.65516315	Eh
Dispersion correction	-0.011560974	Eh

Report data

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