propamocarb_CONF223_water

Title:	propamocarb_CONF223_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397895
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_CONF223_water
O	-2.131643	-0.110115	-1.111271
O	-1.552050	1.891394	-0.226797
N	3.067061	-0.998703	0.042116
N	-0.006907	0.489177	-1.126922
C	1.600845	0.917127	0.728483
C	2.036059	-0.524679	0.952428
C	1.153538	1.238621	-0.691169
C	3.348504	-2.393773	0.310905
C	4.281979	-0.218582	0.162473
C	-3.517469	0.057637	-0.789559
C	-3.893391	-0.694600	0.470963
C	-1.252133	0.838306	-0.763477
C	-3.244212	-0.172927	1.744241
H	0.782896	1.127471	1.422909
H	2.402483	1.609006	0.998062
H	1.168110	-1.181241	0.845154
H	2.359208	-0.623231	2.003323
H	0.935568	2.302368	-0.777512
H	1.956768	1.037779	-1.397989
H	0.137818	-0.457538	-1.442662
H	3.736420	-2.572695	1.325389
H	4.087102	-2.773177	-0.396613
H	2.443363	-2.991327	0.193488
H	5.050842	-0.628876	-0.493315
H	4.689545	-0.205344	1.185399
H	4.121694	0.815066	-0.143519
H	-4.061731	-0.346960	-1.643135
H	-3.771767	1.115258	-0.707405
H	-4.980793	-0.627274	0.559750
H	-3.664695	-1.755747	0.341551
H	-3.459403	0.885194	1.898975
H	-3.621656	-0.714825	2.611925
H	-2.160529	-0.299364	1.737277

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	1.339403
O1	C10	1.432534
O2	C12	1.219414
N3	C6	1.454762
N3	C8	1.448336
N3	C9	1.448827
N4	C12	1.343343
N4	H20	1.008418
N4	C7	1.448509
C5	C6	1.522619
C5	H15	1.092700
C5	C7	1.522778
C5	H14	1.093395
C6	H17	1.103865
C6	H16	1.093580
C7	H18	1.089277
C7	H19	1.088628
C8	H21	1.100759
C8	H22	1.090897
C8	H23	1.090934
C9	H25	1.101210
C9	H26	1.089840
C9	H24	1.090665
C10	H28	1.090862
C10	H27	1.090189
C10	C11	1.515287
C11	H29	1.093096
C11	H30	1.093198
C11	C13	1.521451
C13	H33	1.091056
C13	H32	1.090410
C13	H31	1.090812

Solvation input


CPCM Dielectric	-0.02453106Eh
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	-615.05851620	Eh
Nuclear Repulsion	865.85805382	Eh
Electronic Energy	-1480.91657002	Eh
One Electron Energy	-2553.57882403	Eh
Two Electron Energy	1072.66225402	Eh
Potential Energy	-1227.25819116	Eh
Kinetic Energy	612.19967496	Eh
Virial Ratio	2.00466979
Dispersion correction	-0.012877999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.77798	-7.13183	0.64615
y	-6.23101	4.83739	-1.39362
z	7.88184	-7.79814	0.08370
μ [Debye]			3.91031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.0585162	Eh
Final Single Point Energy	-615.0713942
CPCM Dielectric	-0.02453106	Eh
Nuclear Repulsion	865.85805382	Eh
Dispersion correction	-0.012877999	Eh

Report data

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