propamocarb_CONF148_water

Title:	propamocarb_CONF148_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397912
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_CONF148_water
O	-2.201920	0.999910	-0.650652
O	-1.131013	1.354000	1.304469
N	2.525986	-1.487821	-0.124603
N	-0.176877	1.881766	-0.694847
C	2.117502	0.951426	-0.481409
C	1.715597	-0.331105	0.230026
C	1.168192	2.112806	-0.208787
C	3.887280	-1.346206	0.354633
C	1.934633	-2.678933	0.452010
C	-3.291914	0.350440	0.014760
C	-2.970463	-1.066753	0.452571
C	-1.157984	1.396713	0.085927
C	-2.397966	-1.941736	-0.652699
H	3.114517	1.273122	-0.171428
H	2.165821	0.776303	-1.559850
H	0.685253	-0.578526	-0.036505
H	1.721486	-0.158567	1.320146
H	1.122108	2.332034	0.856711
H	1.555201	3.010319	-0.691171
H	-0.278507	1.757118	-1.691607
H	3.947882	-1.192313	1.443113
H	4.390955	-0.509425	-0.128121
H	4.459388	-2.243411	0.116551
H	0.917471	-2.814918	0.080692
H	1.886603	-2.653495	1.550993
H	2.509317	-3.561327	0.168060
H	-4.085475	0.337315	-0.732217
H	-3.640924	0.953417	0.855357
H	-2.295262	-1.060810	1.309807
H	-3.910164	-1.494666	0.811449
H	-2.270932	-2.966661	-0.303632
H	-3.055369	-1.969925	-1.523719
H	-1.419205	-1.592395	-0.985098

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	1.432715
O1	C12	1.337835
O2	C12	1.219589
N3	C6	1.456188
N3	C8	1.450118
N3	C9	1.449458
N4	H20	1.009652
N4	C12	1.344416
N4	C7	1.448739
C5	C6	1.520708
C5	C7	1.524571
C5	H15	1.093635
C5	H14	1.092527
C6	H17	1.103705
C6	H16	1.092641
C7	H18	1.088793
C7	H19	1.089954
C8	H21	1.100974
C8	H22	1.089469
C8	H23	1.090398
C9	H24	1.091324
C9	H25	1.100326
C9	H26	1.090646
C10	H27	1.089902
C10	H28	1.091784
C10	C11	1.517711
C11	H29	1.091231
C11	H30	1.093134
C11	C13	1.521502
C13	H31	1.090164
C13	H32	1.091627
C13	H33	1.091101

Solvation input


CPCM Dielectric	-0.02670855Eh
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	-615.05972277	Eh
Nuclear Repulsion	880.90181377	Eh
Electronic Energy	-1495.96153654	Eh
One Electron Energy	-2583.67290034	Eh
Two Electron Energy	1087.71136380	Eh
Potential Energy	-1227.26480853	Eh
Kinetic Energy	612.20508576	Eh
Virial Ratio	2.00466288
Dispersion correction	-0.013598819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.09576	-6.83702	0.25874
y	-11.56131	11.31197	-0.24934
z	0.38793	-1.40335	-1.01542
μ [Debye]			2.73783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05972277	Eh
Final Single Point Energy	-615.07332159
CPCM Dielectric	-0.02670855	Eh
Nuclear Repulsion	880.90181377	Eh
Dispersion correction	-0.013598819	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License