propamocarb_CONF4_water

Title:	propamocarb_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397875
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_CONF4_water
O	-1.718316	0.095248	0.873075
O	-1.480263	2.052327	-0.226252
N	2.241319	-1.018895	0.270304
N	0.256579	1.083514	0.890960
C	2.050573	1.239691	-0.823309
C	2.936281	0.074801	-0.400561
C	1.309423	1.906323	0.328063
C	3.207074	-1.953721	0.816217
C	1.351868	-1.714515	-0.640926
C	-3.104060	0.014750	0.519912
C	-3.330759	-0.535799	-0.874082
C	-1.008724	1.145298	0.439826
C	-2.718087	-1.909701	-1.098727
H	2.704477	1.985802	-1.281869
H	1.339737	0.946119	-1.600293
H	3.690884	0.458911	0.291790
H	3.486568	-0.293187	-1.282698
H	2.015023	2.147701	1.125294
H	0.879113	2.851636	0.003483
H	0.578412	0.180154	1.216493
H	3.856333	-1.450248	1.533561
H	3.847446	-2.412278	0.048008
H	2.694197	-2.758968	1.343657
H	1.883965	-2.164493	-1.493165
H	0.594053	-1.044678	-1.045911
H	0.830875	-2.515064	-0.114510
H	-3.586702	0.985873	0.642911
H	-3.532594	-0.660854	1.260790
H	-4.414208	-0.590555	-1.009087
H	-2.967318	0.167886	-1.625905
H	-2.988128	-2.297267	-2.081214
H	-1.628954	-1.885741	-1.050596
H	-3.068461	-2.627935	-0.354978

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	1.432303
O1	C12	1.339340
O2	C12	1.220127
N3	C6	1.459179
N3	C8	1.450725
N3	C9	1.450983
N4	H20	1.012723
N4	C12	1.344742
N4	C7	1.449948
C5	C6	1.523208
C5	H14	1.092954
C5	H15	1.093241
C5	C7	1.522944
C6	H16	1.093762
C6	H17	1.102904
C7	H19	1.088180
C7	H18	1.091656
C8	H21	1.090690
C8	H23	1.090715
C8	H22	1.100225
C9	H26	1.090608
C9	H24	1.100872
C9	H25	1.089485
C10	H27	1.091399
C10	C11	1.515822
C10	H28	1.090405
C11	H29	1.093200
C11	C13	1.520999
C11	H30	1.092016
C13	H32	1.090459
C13	H31	1.090142
C13	H33	1.091689

Solvation input


CPCM Dielectric	-0.02305214Eh
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	-615.05750207	Eh
Nuclear Repulsion	892.01764284	Eh
Electronic Energy	-1507.07514491	Eh
One Electron Energy	-2605.84382948	Eh
Two Electron Energy	1098.76868457	Eh
Potential Energy	-1227.26833260	Eh
Kinetic Energy	612.21083053	Eh
Virial Ratio	2.00464982
Dispersion correction	-0.014057249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.95584	-4.85654	1.09930
y	-10.60457	9.18581	-1.41876
z	-5.14723	5.13726	-0.00997
μ [Debye]			4.56210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05750207	Eh
Final Single Point Energy	-615.07155932
CPCM Dielectric	-0.02305214	Eh
Nuclear Repulsion	892.01764284	Eh
Dispersion correction	-0.014057249	Eh

Report data

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