propamocarb_CONF287_water

Title:	propamocarb_CONF287_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397888
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_CONF287_water
O	-2.406758	-0.412687	0.571650
O	-1.205968	0.044903	-1.284460
N	4.291780	-0.312667	-0.128935
N	-0.535754	0.752398	0.768597
C	1.817474	0.077962	0.333815
C	3.166847	0.610016	-0.145554
C	0.780835	1.191361	0.355172
C	4.633431	-0.740361	1.211688
C	4.078760	-1.459114	-0.987319
C	-3.480780	-0.957652	-0.204474
C	-4.419595	0.110526	-0.728114
C	-1.364779	0.119388	-0.076703
C	-5.010367	0.986056	0.366132
H	1.470247	-0.725539	-0.320737
H	1.902654	-0.343557	1.338933
H	3.441186	1.478019	0.462227
H	3.052158	0.981596	-1.168504
H	1.092973	1.975863	1.045830
H	0.702830	1.661663	-0.625997
H	-0.694126	0.635222	1.758023
H	4.766819	0.126641	1.860296
H	5.578342	-1.286727	1.199379
H	3.887950	-1.396950	1.681524
H	3.805696	-1.132761	-1.991948
H	3.298286	-2.148507	-0.636179
H	5.001188	-2.036703	-1.071909
H	-4.008478	-1.614612	0.487506
H	-3.092368	-1.576725	-1.014800
H	-3.914783	0.727599	-1.474957
H	-5.221091	-0.411152	-1.258149
H	-4.247194	1.579027	0.871927
H	-5.739097	1.684397	-0.047201
H	-5.521315	0.386248	1.122177

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	1.432787
O1	C12	1.337604
O2	C12	1.220429
N3	C6	1.455024
N3	C8	1.448074
N3	C9	1.447944
N4	C7	1.448108
N4	H20	1.008849
N4	C12	1.342578
C5	C7	1.521425
C5	H15	1.093250
C5	C6	1.527640
C5	H14	1.092986
C6	H17	1.094373
C6	H16	1.094572
C7	H18	1.090817
C7	H19	1.090853
C8	H22	1.091570
C8	H23	1.098907
C8	H21	1.090952
C9	H26	1.091622
C9	H24	1.091031
C9	H25	1.098955
C10	H27	1.090366
C10	H28	1.091212
C10	C11	1.515446
C11	H30	1.093380
C11	C13	1.520835
C11	H29	1.092423
C13	H33	1.091990
C13	H31	1.090814
C13	H32	1.090675

Solvation input


CPCM Dielectric	-0.02715125Eh
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	-615.05879227	Eh
Nuclear Repulsion	837.54083053	Eh
Electronic Energy	-1452.59962280	Eh
One Electron Energy	-2496.92771251	Eh
Two Electron Energy	1044.32808971	Eh
Potential Energy	-1227.26873177	Eh
Kinetic Energy	612.20993951	Eh
Virial Ratio	2.00465339
Dispersion correction	-0.011774131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.90150	-5.28936	-0.38786
y	-1.15979	1.04528	-0.11451
z	1.94471	-0.35869	1.58602
μ [Debye]			4.16034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05879227	Eh
Final Single Point Energy	-615.0705664
CPCM Dielectric	-0.02715125	Eh
Nuclear Repulsion	837.54083053	Eh
Dispersion correction	-0.011774131	Eh

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