propamocarb_CONF496_octanol

Title:	propamocarb_CONF496_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397941
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_CONF496_octanol
O	-2.475136	0.872644	0.866090
O	-1.500418	0.816561	-1.170710
N	3.936374	-1.241796	-0.272102
N	-0.294609	1.166355	0.725101
C	1.762115	-0.128818	0.229856
C	3.150268	-0.025244	-0.384992
C	1.014453	1.195109	0.114837
C	4.352816	-1.493787	1.091282
C	5.089639	-1.185311	-1.144343
C	-3.775224	0.697748	0.297190
C	-4.093534	-0.748496	-0.028779
C	-1.424922	0.934011	0.037756
C	-5.524849	-0.880503	-0.528942
H	1.195052	-0.917384	-0.272727
H	1.822643	-0.401925	1.287040
H	3.683570	0.835769	0.056912
H	3.036942	0.203208	-1.448413
H	1.591672	1.987963	0.596640
H	0.905951	1.484084	-0.931040
H	-0.343638	1.190072	1.732182
H	4.952296	-0.674281	1.520725
H	4.957376	-2.401049	1.134507
H	3.495028	-1.652611	1.744708
H	4.774432	-1.068151	-2.182831
H	5.657415	-2.115028	-1.077042
H	5.780180	-0.359190	-0.909929
H	-3.895755	1.332384	-0.584087
H	-4.460094	1.068042	1.061529
H	-3.404255	-1.125172	-0.787092
H	-3.953323	-1.362523	0.864645
H	-5.758421	-1.915378	-0.779565
H	-6.245278	-0.554354	0.223707
H	-5.691245	-0.281471	-1.426386

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	1.338974
O1	C10	1.429848
O2	C12	1.216505
N3	C8	1.447667
N3	C9	1.447071
N3	C6	1.452827
N4	C7	1.444608
N4	H20	1.008553
N4	C12	1.343143
C5	C7	1.524799
C5	H15	1.093567
C5	C6	1.521754
C5	H14	1.093612
C6	H16	1.105004
C6	H17	1.093571
C7	H18	1.092673
C7	H19	1.090476
C8	H21	1.102446
C8	H22	1.091094
C8	H23	1.089950
C9	H25	1.091454
C9	H24	1.091576
C9	H26	1.101940
C10	C11	1.516311
C10	H27	1.092675
C10	H28	1.091045
C11	H30	1.093112
C11	C13	1.521924
C11	H29	1.091801
C13	H33	1.091757
C13	H31	1.090107
C13	H32	1.091729

Solvation input


CPCM Dielectric	-0.02210077Eh
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	-615.06231722	Eh
Nuclear Repulsion	820.14878612	Eh
Electronic Energy	-1435.21110334	Eh
One Electron Energy	-2462.11447416	Eh
Two Electron Energy	1026.90337082	Eh
Potential Energy	-1227.25450980	Eh
Kinetic Energy	612.19219257	Eh
Virial Ratio	2.00468827
Dispersion correction	-0.010813430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.34268	-6.86892	0.47376
y	-6.24126	6.51801	0.27675
z	0.08243	1.34553	1.42796
μ [Debye]			3.88829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06231722	Eh
Final Single Point Energy	-615.07313065
CPCM Dielectric	-0.02210077	Eh
Nuclear Repulsion	820.14878612	Eh
Dispersion correction	-0.010813430	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License