propamocarb_CONF679_water

Title:	propamocarb_CONF679_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397841
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_CONF679_water
O	-2.573959	-0.003301	0.021781
O	-1.208124	1.542357	-0.887764
N	4.159820	-0.685010	-0.467452
N	-0.545483	0.249740	0.864130
C	1.762632	-0.300561	0.139060
C	3.195990	0.207081	0.162019
C	0.840968	0.661109	0.877889
C	5.420602	0.011325	-0.638173
C	4.377312	-1.870432	0.340330
C	-3.640018	0.399162	-0.846349
C	-4.820488	-0.513035	-0.599919
C	-1.417376	0.662476	-0.069557
C	-5.381312	-0.439397	0.812394
H	1.424465	-0.408663	-0.894605
H	1.685238	-1.284893	0.607331
H	3.488344	0.430092	1.202665
H	3.226347	1.160545	-0.370908
H	1.155124	0.744661	1.919051
H	0.912821	1.662438	0.455070
H	-0.795112	-0.553005	1.421582
H	5.859760	0.358203	0.309189
H	5.289689	0.882811	-1.280793
H	6.149533	-0.643165	-1.117314
H	3.465514	-2.458247	0.436793
H	4.734889	-1.639130	1.355319
H	5.121384	-2.511764	-0.132745
H	-3.321140	0.331889	-1.888408
H	-3.913270	1.437592	-0.640271
H	-5.591620	-0.221167	-1.316548
H	-4.548033	-1.542002	-0.848285
H	-5.660021	0.582772	1.074723
H	-6.274898	-1.056906	0.905165
H	-4.666947	-0.790928	1.556965

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	1.337642
O1	C10	1.432518
O2	C12	1.219606
N3	C9	1.450876
N3	C6	1.456375
N3	C8	1.450379
N4	C12	1.342505
N4	C7	1.446257
N4	H20	1.008696
C5	C6	1.520770
C5	H14	1.092935
C5	H15	1.092784
C5	C7	1.523201
C6	H16	1.103698
C6	H17	1.092715
C7	H19	1.089311
C7	H18	1.090731
C8	H22	1.090682
C8	H21	1.100309
C8	H23	1.090538
C9	H24	1.089131
C9	H25	1.100711
C9	H26	1.090298
C10	H28	1.093376
C10	H27	1.091831
C10	C11	1.512065
C11	C13	1.521372
C11	H30	1.093019
C11	H29	1.092423
C13	H33	1.090081
C13	H32	1.090147
C13	H31	1.091478

Solvation input


CPCM Dielectric	-0.02816906Eh
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	-615.06072818	Eh
Nuclear Repulsion	818.89760301	Eh
Electronic Energy	-1433.95833119	Eh
One Electron Energy	-2459.57180722	Eh
Two Electron Energy	1025.61347603	Eh
Potential Energy	-1227.26667407	Eh
Kinetic Energy	612.20594589	Eh
Virial Ratio	2.00466311
Dispersion correction	-0.010729193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.02924	-6.97951	0.04974
y	-5.03378	3.97315	-1.06063
z	2.91151	-1.58126	1.33025
μ [Debye]			4.32626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06072818	Eh
Final Single Point Energy	-615.07145737
CPCM Dielectric	-0.02816906	Eh
Nuclear Repulsion	818.89760301	Eh
Dispersion correction	-0.010729193	Eh

Report data

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