propamocarb_CONF478_water

Title:	propamocarb_CONF478_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397861
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_CONF478_water
O	-2.236199	0.626145	0.786118
O	-1.409481	1.709662	-1.015772
N	3.449041	-1.126810	-0.142883
N	-0.144459	1.338267	0.834831
C	1.941365	0.849145	-0.453817
C	2.474364	-0.235143	0.469928
C	1.089852	1.867857	0.293754
C	3.980796	-2.014687	0.872579
C	2.849325	-1.915512	-1.201989
C	-3.519924	0.484019	0.165251
C	-3.590163	-0.684174	-0.797142
C	-1.267994	1.251212	0.106269
C	-3.238270	-2.020326	-0.160979
H	2.778211	1.386397	-0.907273
H	1.353547	0.427214	-1.272525
H	1.631763	-0.810567	0.890921
H	2.963733	0.252569	1.318216
H	1.658848	2.283263	1.126608
H	0.852380	2.704623	-0.361465
H	-0.100865	0.832799	1.706429
H	4.736666	-2.672279	0.441564
H	3.213548	-2.651209	1.339458
H	4.459368	-1.439153	1.666041
H	1.984784	-2.507411	-0.863696
H	3.585384	-2.609813	-1.608483
H	2.517839	-1.284651	-2.025924
H	-3.810365	1.415155	-0.324353
H	-4.205226	0.322919	0.997860
H	-4.617106	-0.713730	-1.170681
H	-2.956254	-0.499928	-1.666810
H	-2.201865	-2.051872	0.176945
H	-3.875545	-2.231322	0.699753
H	-3.369652	-2.834271	-0.874061

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	1.433048
O1	C12	1.338030
O2	C12	1.220316
N3	C6	1.456229
N3	C9	1.450316
N3	C8	1.449914
N4	C7	1.448017
N4	C12	1.341906
N4	H20	1.008505
C5	C7	1.523716
C5	C6	1.520879
C5	H14	1.092965
C5	H15	1.092629
C6	H17	1.094046
C6	H16	1.103777
C7	H18	1.090855
C7	H19	1.088982
C8	H21	1.090661
C8	H23	1.090804
C8	H22	1.100820
C9	H25	1.090447
C9	H26	1.089375
C9	H24	1.101008
C10	H27	1.091367
C10	H28	1.090335
C10	C11	1.515193
C11	C13	1.521129
C11	H29	1.093168
C11	H30	1.091838
C13	H32	1.091558
C13	H31	1.090561
C13	H33	1.090070

Solvation input


CPCM Dielectric	-0.02719884Eh
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	-615.05963205	Eh
Nuclear Repulsion	854.03403278	Eh
Electronic Energy	-1469.09366483	Eh
One Electron Energy	-2529.78474591	Eh
Two Electron Energy	1060.69108109	Eh
Potential Energy	-1227.26369852	Eh
Kinetic Energy	612.20406647	Eh
Virial Ratio	2.00466440
Dispersion correction	-0.011879731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.83067	-5.78682	0.04386
y	-11.71292	10.82532	-0.88760
z	-0.34938	1.71643	1.36705
μ [Debye]			4.14444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05963205	Eh
Final Single Point Energy	-615.07151178
CPCM Dielectric	-0.02719884	Eh
Nuclear Repulsion	854.03403278	Eh
Dispersion correction	-0.011879731	Eh

Report data

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