propamocarb_CONF398_water

Title:	propamocarb_CONF398_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397877
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_CONF398_water
O	-2.528463	-0.690286	0.291607
O	-1.202698	0.491473	-1.104843
N	4.196979	-0.605229	0.237327
N	-0.647918	0.167336	1.074938
C	1.730953	-0.314371	0.544965
C	3.101593	0.333515	0.424175
C	0.690530	0.709243	0.980563
C	5.454959	0.115635	0.261696
C	4.070797	-1.313785	-1.021736
C	-3.556267	-0.797886	-0.702090
C	-4.430654	0.437268	-0.778689
C	-1.435609	0.024351	-0.001826
C	-5.072438	0.813146	0.547947
H	1.421464	-0.754274	-0.406279
H	1.765852	-1.123550	1.279510
H	3.301141	0.896902	1.340710
H	3.073565	1.077755	-0.391662
H	0.949343	1.107209	1.961879
H	0.679738	1.559731	0.298190
H	-0.882021	-0.352893	1.906719
H	5.572685	0.638996	1.211475
H	5.546438	0.861142	-0.542846
H	6.290041	-0.579142	0.164236
H	4.936482	-1.959777	-1.170663
H	4.003376	-0.641707	-1.891216
H	3.189820	-1.954784	-1.027909
H	-4.148040	-1.656614	-0.384268
H	-3.123873	-1.037795	-1.674999
H	-3.863218	1.281497	-1.176372
H	-5.207619	0.220293	-1.516521
H	-4.331775	1.117608	1.288162
H	-5.763275	1.647038	0.422298
H	-5.637755	-0.021844	0.966390

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	1.338334
O1	C10	1.433664
O2	C12	1.220286
N3	C9	1.450246
N3	C6	1.454656
N3	C8	1.450087
N4	C7	1.447070
N4	H20	1.008614
N4	C12	1.341761
C5	C7	1.523158
C5	C6	1.520855
C5	H14	1.092778
C5	H15	1.093410
C6	H16	1.094194
C6	H17	1.104658
C7	H18	1.090111
C7	H19	1.090449
C8	H22	1.100653
C8	H21	1.090801
C8	H23	1.090677
C9	H24	1.090365
C9	H25	1.101013
C9	H26	1.089513
C10	H28	1.091363
C10	H27	1.090238
C10	C11	1.515264
C11	H30	1.093229
C11	H29	1.092180
C11	C13	1.520899
C13	H31	1.090503
C13	H32	1.090146
C13	H33	1.091735

Solvation input


CPCM Dielectric	-0.02674485Eh
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	-615.06032306	Eh
Nuclear Repulsion	831.68229218	Eh
Electronic Energy	-1446.74261524	Eh
One Electron Energy	-2485.30260050	Eh
Two Electron Energy	1038.55998526	Eh
Potential Energy	-1227.26408931	Eh
Kinetic Energy	612.20376625	Eh
Virial Ratio	2.00466602
Dispersion correction	-0.011351263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.80638	-6.93252	-0.12614
y	1.18926	-1.43639	-0.24713
z	-0.29695	1.30526	1.00831
μ [Debye]			2.65819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06032306	Eh
Final Single Point Energy	-615.07167432
CPCM Dielectric	-0.02674485	Eh
Nuclear Repulsion	831.68229218	Eh
Dispersion correction	-0.011351263	Eh

Report data

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