propamocarb_CONF616_water

Title:	propamocarb_CONF616_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397844
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_CONF616_water
O	-2.533936	0.584157	-0.288649
O	-1.104158	0.780508	1.443208
N	4.026078	-1.001102	-0.191826
N	-0.436688	1.154294	-0.698388
C	1.720559	-0.044383	-0.392398
C	3.177918	0.168253	-0.014504
C	0.974654	1.284162	-0.408669
C	5.396545	-0.644401	0.117087
C	3.605567	-2.092170	0.665771
C	-3.621636	0.323112	0.606925
C	-4.839801	-0.022498	-0.218896
C	-1.333711	0.828584	0.245757
C	-4.697420	-1.308301	-1.018470
H	1.653236	-0.505386	-1.381130
H	1.230105	-0.718676	0.313624
H	3.223373	0.536829	1.025161
H	3.586528	0.969251	-0.637822
H	1.093502	1.800264	0.544320
H	1.402796	1.939625	-1.167084
H	-0.705617	1.048002	-1.664775
H	6.055376	-1.497907	-0.045969
H	5.535863	-0.309962	1.156462
H	5.734723	0.161026	-0.536210
H	2.617815	-2.456246	0.385254
H	3.572995	-1.817839	1.731469
H	4.295708	-2.929832	0.562715
H	-3.812552	1.207484	1.218811
H	-3.370469	-0.504554	1.274422
H	-5.673073	-0.116894	0.480536
H	-5.089675	0.812650	-0.877669
H	-3.913611	-1.239347	-1.772661
H	-4.459135	-2.151160	-0.367880
H	-5.626266	-1.546346	-1.536689

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	1.336366
O1	C10	1.432930
O2	C12	1.220203
N3	C8	1.449428
N3	C9	1.450080
N3	C6	1.455407
N4	C7	1.446613
N4	H20	1.008724
N4	C12	1.342441
C5	H14	1.092999
C5	C6	1.520498
C5	H15	1.092558
C5	C7	1.523703
C6	H16	1.104001
C6	H17	1.094114
C7	H18	1.090263
C7	H19	1.090014
C8	H21	1.090467
C8	H22	1.100709
C8	H23	1.090813
C9	H24	1.089447
C9	H26	1.090226
C9	H25	1.100923
C10	C11	1.511738
C10	H28	1.092551
C10	H27	1.092230
C11	H29	1.091997
C11	C13	1.520816
C11	H30	1.092653
C13	H32	1.091081
C13	H33	1.089941
C13	H31	1.089915

Solvation input


CPCM Dielectric	-0.02731395Eh
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	-615.06109608	Eh
Nuclear Repulsion	825.78429329	Eh
Electronic Energy	-1440.84538937	Eh
One Electron Energy	-2473.40784458	Eh
Two Electron Energy	1032.56245521	Eh
Potential Energy	-1227.27162566	Eh
Kinetic Energy	612.21052958	Eh
Virial Ratio	2.00465619
Dispersion correction	-0.010900423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.45583	-6.59464	-0.13882
y	-6.69501	6.76286	0.06786
z	-1.17128	0.06517	-1.10612
μ [Debye]			2.83883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06109608	Eh
Final Single Point Energy	-615.07199651
CPCM Dielectric	-0.02731395	Eh
Nuclear Repulsion	825.78429329	Eh
Dispersion correction	-0.010900423	Eh

Report data

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