propamocarb_CONF399_water

Title:	propamocarb_CONF399_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397876
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_CONF399_water
O	-2.026056	0.457126	-0.561803
O	-0.832740	1.156303	1.217947
N	3.185862	-1.351520	0.020826
N	-0.070445	1.423660	-0.911113
C	2.350588	0.873084	-0.751696
C	2.246158	-0.264128	0.252111
C	1.252317	1.916134	-0.589651
C	2.925831	-2.416651	0.969350
C	4.559096	-0.907351	0.160016
C	-3.077063	0.005669	0.299330
C	-4.136738	-0.647792	-0.559773
C	-0.955716	1.019007	0.011616
C	-5.292632	-1.143083	0.295940
H	3.303951	1.395432	-0.643540
H	2.322961	0.478987	-1.771600
H	1.243303	-0.695420	0.204817
H	2.357633	0.149578	1.269832
H	1.242602	2.308487	0.426394
H	1.465668	2.761639	-1.243997
H	-0.247300	1.179484	-1.874165
H	1.901560	-2.776167	0.863284
H	3.063194	-2.109654	2.017359
H	3.591734	-3.260085	0.783239
H	4.772788	-0.459566	1.143070
H	4.817087	-0.173590	-0.602577
H	5.235696	-1.752608	0.029265
H	-3.499104	0.851588	0.848563
H	-2.685889	-0.708990	1.027908
H	-4.504836	0.066864	-1.299720
H	-3.699453	-1.484063	-1.110593
H	-6.057400	-1.616458	-0.319053
H	-4.959902	-1.878305	1.030433
H	-5.767128	-0.324075	0.838772

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	1.337964
O1	C10	1.431775
O2	C12	1.220331
N3	C6	1.455664
N3	C9	1.449976
N3	C8	1.449765
N4	C12	1.341222
N4	H20	1.009143
N4	C7	1.447608
C5	C6	1.520456
C5	H14	1.092450
C5	H15	1.093746
C5	C7	1.523290
C6	H16	1.092688
C6	H17	1.104235
C7	H19	1.090214
C7	H18	1.089212
C8	H21	1.090703
C8	H22	1.100654
C8	H23	1.090617
C9	H26	1.090570
C9	H24	1.101168
C9	H25	1.089272
C10	H28	1.092969
C10	C11	1.512607
C10	H27	1.093323
C11	H29	1.092589
C11	H30	1.092689
C11	C13	1.521068
C13	H31	1.089573
C13	H32	1.091211
C13	H33	1.091140

Solvation input


CPCM Dielectric	-0.02726301Eh
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	-615.06119053	Eh
Nuclear Repulsion	841.04496113	Eh
Electronic Energy	-1456.10615167	Eh
One Electron Energy	-2503.96878154	Eh
Two Electron Energy	1047.86262987	Eh
Potential Energy	-1227.26543078	Eh
Kinetic Energy	612.20424024	Eh
Virial Ratio	2.00466666
Dispersion correction	-0.011319388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.60226	-3.50266	0.09960
y	-7.51657	7.42130	-0.09527
z	1.45197	-2.59875	-1.14677
μ [Debye]			2.93584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06119053	Eh
Final Single Point Energy	-615.07250992
CPCM Dielectric	-0.02726301	Eh
Nuclear Repulsion	841.04496113	Eh
Dispersion correction	-0.011319388	Eh

Report data

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