propamocarb_CONF396_water

Title:	propamocarb_CONF396_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397878
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_CONF396_water
O	-2.028365	0.420952	0.445309
O	-0.773966	1.041078	-1.322490
N	3.223306	-1.274033	0.220126
N	-0.129920	1.488644	0.816116
C	2.304523	0.973809	0.800611
C	2.236472	-0.251736	-0.097287
C	1.197919	1.983542	0.521662
C	4.569891	-0.812807	-0.056617
C	2.950643	-2.465200	-0.559780
C	-3.031462	-0.105884	-0.430425
C	-4.108252	-0.742114	0.420879
C	-0.952012	0.984029	-0.117073
C	-5.226156	-1.294570	-0.449854
H	2.255761	0.668488	1.849689
H	3.254460	1.497574	0.670870
H	2.319290	0.068018	-1.150808
H	1.252703	-0.715758	0.006963
H	1.368650	2.874951	1.125517
H	1.227391	2.307260	-0.517908
H	-0.347503	1.305403	1.784275
H	5.282304	-1.616249	0.133109
H	4.845940	0.016747	0.593353
H	4.708602	-0.483784	-1.098102
H	1.951382	-2.841979	-0.337706
H	3.661527	-3.252817	-0.307230
H	3.009862	-2.300142	-1.646278
H	-2.593111	-0.847018	-1.103494
H	-3.452497	0.697917	-1.040505
H	-3.675101	-1.545836	1.021251
H	-4.513625	-0.003717	1.116699
H	-4.854891	-2.044935	-1.149865
H	-5.996242	-1.767274	0.159093
H	-5.705104	-0.506262	-1.032709

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	1.338606
O1	C10	1.432016
O2	C12	1.219830
N3	C8	1.450037
N3	C9	1.449647
N3	C6	1.455913
N4	C7	1.447337
N4	H20	1.009084
N4	C12	1.342130
C5	H15	1.092494
C5	H14	1.093693
C5	C6	1.520793
C5	C7	1.523793
C6	H16	1.104087
C6	H17	1.092697
C7	H19	1.089205
C7	H18	1.090138
C8	H23	1.100994
C8	H21	1.090434
C8	H22	1.089414
C9	H26	1.100558
C9	H24	1.090780
C9	H25	1.090632
C10	C11	1.512939
C10	H27	1.092910
C10	H28	1.093419
C11	H30	1.092576
C11	H29	1.092719
C11	C13	1.520886
C13	H31	1.091284
C13	H33	1.091119
C13	H32	1.089632

Solvation input


CPCM Dielectric	-0.02717116Eh
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	-615.06112398	Eh
Nuclear Repulsion	842.15024752	Eh
Electronic Energy	-1457.21137151	Eh
One Electron Energy	-2506.18036773	Eh
Two Electron Energy	1048.96899622	Eh
Potential Energy	-1227.26324916	Eh
Kinetic Energy	612.20212517	Eh
Virial Ratio	2.00467002
Dispersion correction	-0.011367100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.54588	-3.54777	-0.00189
y	-7.64708	7.60297	-0.04411
z	-0.86747	1.99901	1.13154
μ [Debye]			2.87833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06112398	Eh
Final Single Point Energy	-615.07249108
CPCM Dielectric	-0.02717116	Eh
Nuclear Repulsion	842.15024752	Eh
Dispersion correction	-0.011367100	Eh

Report data

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