propamocarb_CONF604_octanol

Title:	propamocarb_CONF604_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397924
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_CONF604_octanol
O	-2.095562	0.102512	-0.441149
O	-1.262449	1.500815	1.116470
N	3.957023	-0.839409	0.165214
N	-0.059057	0.914440	-0.719563
C	2.182068	0.897992	0.381617
C	2.766718	-0.252308	-0.425474
C	1.127750	1.675662	-0.396240
C	4.587613	-1.748710	-0.766006
C	3.677585	-1.510825	1.415365
C	-3.348380	0.052180	0.246984
C	-4.304825	-0.777082	-0.581882
C	-1.141811	0.886499	0.073259
C	-5.673190	-0.848538	0.079226
H	1.746758	0.548924	1.321376
H	2.984901	1.593435	0.642304
H	3.046633	0.133117	-1.411280
H	1.989915	-1.016981	-0.603568
H	0.832617	2.560616	0.166994
H	1.553187	2.034913	-1.335369
H	-0.057766	0.349732	-1.554263
H	3.958367	-2.611895	-1.037075
H	5.514674	-2.139349	-0.342361
H	4.844610	-1.226281	-1.689418
H	2.944546	-2.328142	1.318214
H	3.297718	-0.812734	2.161514
H	4.596483	-1.939537	1.818882
H	-3.744857	1.062179	0.381987
H	-3.215354	-0.390910	1.238069
H	-4.400281	-0.337817	-1.578367
H	-3.903745	-1.785327	-0.713698
H	-6.109438	0.144073	0.205219
H	-6.366636	-1.436064	-0.522662
H	-5.619973	-1.313568	1.065209

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	1.337495
O1	C10	1.430249
O2	C12	1.216646
N3	C6	1.452730
N3	C9	1.446293
N3	C8	1.446251
N4	C7	1.446550
N4	H20	1.007780
N4	C12	1.342276
C5	C7	1.523620
C5	H15	1.093682
C5	H14	1.092927
C5	C6	1.521973
C6	H16	1.094860
C6	H17	1.104475
C7	H19	1.091797
C7	H18	1.089715
C8	H22	1.091566
C8	H23	1.091636
C8	H21	1.102051
C9	H26	1.091326
C9	H24	1.102176
C9	H25	1.090123
C10	H28	1.093743
C10	C11	1.513103
C10	H27	1.093397
C11	C13	1.521378
C11	H30	1.093068
C11	H29	1.093182
C13	H33	1.091443
C13	H32	1.090102
C13	H31	1.091542

Solvation input


CPCM Dielectric	-0.02228778Eh
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	-615.06291847	Eh
Nuclear Repulsion	827.15257694	Eh
Electronic Energy	-1442.21549541	Eh
One Electron Energy	-2475.93156701	Eh
Two Electron Energy	1033.71607159	Eh
Potential Energy	-1227.26479900	Eh
Kinetic Energy	612.20188052	Eh
Virial Ratio	2.00467336
Dispersion correction	-0.010903514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.29608	-3.28931	0.00677
y	-8.15679	7.25235	-0.90444
z	-0.72107	-0.59360	-1.31467
μ [Debye]			4.05607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06291847	Eh
Final Single Point Energy	-615.07382199
CPCM Dielectric	-0.02228778	Eh
Nuclear Repulsion	827.15257694	Eh
Dispersion correction	-0.010903514	Eh

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