propamocarb_CONF375_water

Title:	propamocarb_CONF375_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397883
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_CONF375_water
O	-2.445984	-0.492198	-0.915426
O	-1.262653	0.443420	0.767988
N	4.253861	-0.655258	0.198987
N	-0.407323	0.258608	-1.327877
C	1.865348	-0.321438	-0.487861
C	3.200818	0.300975	-0.110956
C	0.913837	0.750492	-1.004646
C	3.914800	-1.451672	1.362337
C	5.486061	0.065239	0.453716
C	-3.612612	-0.597788	-0.091053
C	-4.413312	0.689767	-0.054727
C	-1.359101	0.094711	-0.397298
C	-5.674504	0.520510	0.779190
H	2.008699	-1.080439	-1.261130
H	1.409878	-0.817213	0.372543
H	3.040552	0.999087	0.729366
H	3.548180	0.911893	-0.949406
H	0.821011	1.557210	-0.276540
H	1.321045	1.200979	-1.909863
H	-0.548132	-0.152293	-2.237793
H	4.737013	-2.127154	1.600631
H	3.038374	-2.070355	1.174011
H	3.712135	-0.844846	2.258197
H	5.771171	0.650634	-0.421356
H	6.297364	-0.633448	0.660549
H	5.416922	0.756285	1.307686
H	-3.343044	-0.922607	0.915966
H	-4.201055	-1.394729	-0.546121
H	-3.807776	1.498811	0.359337
H	-4.679169	0.979220	-1.074078
H	-5.437720	0.255562	1.810650
H	-6.252570	1.443819	0.802009
H	-6.319535	-0.261701	0.375697

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	1.432397
O1	C12	1.339490
O2	C12	1.220160
N3	C8	1.450042
N3	C6	1.455797
N3	C9	1.449938
N4	C7	1.446337
N4	C12	1.341164
N4	H20	1.008273
C5	C7	1.523638
C5	C6	1.520834
C5	H15	1.092493
C5	H14	1.092967
C6	H16	1.104168
C6	H17	1.094020
C7	H19	1.090034
C7	H18	1.090664
C8	H22	1.089201
C8	H21	1.090456
C8	H23	1.100852
C9	H26	1.100722
C9	H24	1.090746
C9	H25	1.090484
C10	H27	1.091907
C10	H28	1.090168
C10	C11	1.516654
C11	H29	1.092097
C11	H30	1.092492
C11	C13	1.521404
C13	H32	1.089578
C13	H31	1.090951
C13	H33	1.091204

Solvation input


CPCM Dielectric	-0.02666471Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-615.06078802	Eh
Nuclear Repulsion	823.76655999	Eh
Electronic Energy	-1438.82734801	Eh
One Electron Energy	-2469.47017400	Eh
Two Electron Energy	1030.64282599	Eh
Potential Energy	-1227.26170989	Eh
Kinetic Energy	612.20092187	Eh
Virial Ratio	2.00467145
Dispersion correction	-0.010948168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.59745	-5.62452	-0.02707
y	0.52606	-0.60208	-0.07601
z	4.35890	-5.43430	-1.07541
μ [Debye]			2.74115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06078802	Eh
Final Single Point Energy	-615.07173619
CPCM Dielectric	-0.02666471	Eh
Nuclear Repulsion	823.76655999	Eh
Dispersion correction	-0.010948168	Eh

Report data

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