propamocarb_CONF158_water

Title:	propamocarb_CONF158_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397909
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_CONF158_water
O	-1.984864	1.034322	0.836910
O	-1.141452	1.118665	-1.257117
N	2.818319	-1.428725	0.248530
N	0.020863	1.907833	0.534835
C	2.322214	1.019564	0.246583
C	1.925143	-0.374679	-0.212454
C	1.298762	2.086789	-0.122078
C	2.280476	-2.715975	-0.145320
C	4.151451	-1.279776	-0.302741
C	-3.176050	0.391543	0.372653
C	-2.993373	-1.095884	0.136102
C	-1.033874	1.326612	-0.060563
C	-4.313779	-1.734616	-0.269252
H	2.472191	1.026006	1.329938
H	3.271195	1.319549	-0.203102
H	1.836117	-0.379239	-1.312828
H	0.931275	-0.610268	0.176576
H	1.691887	3.066228	0.151386
H	1.138456	2.109668	-1.198799
H	0.024700	1.936252	1.544030
H	2.914004	-3.520971	0.229230
H	2.199302	-2.837775	-1.236118
H	1.284691	-2.857455	0.276956
H	4.619301	-0.356667	0.036642
H	4.168147	-1.280572	-1.403607
H	4.784834	-2.100089	0.036898
H	-3.554226	0.888126	-0.523813
H	-3.902711	0.556060	1.168632
H	-2.249075	-1.268677	-0.643504
H	-2.616837	-1.566519	1.047576
H	-4.193319	-2.803030	-0.446186
H	-5.071887	-1.612876	0.506129
H	-4.704867	-1.291892	-1.186872

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	1.430952
O1	C12	1.339878
O2	C12	1.219244
N3	C9	1.450285
N3	C8	1.449623
N3	C6	1.456462
N4	H20	1.009602
N4	C12	1.343424
N4	C7	1.447959
C5	H14	1.093706
C5	C6	1.520623
C5	H15	1.092141
C5	C7	1.523921
C6	H16	1.103979
C6	H17	1.092987
C7	H19	1.088829
C7	H18	1.090243
C8	H22	1.100575
C8	H23	1.090835
C8	H21	1.090717
C9	H26	1.090615
C9	H25	1.100993
C9	H24	1.089126
C10	H27	1.092366
C10	H28	1.090268
C10	C11	1.517157
C11	H30	1.092731
C11	H29	1.091615
C11	C13	1.521763
C13	H31	1.089644
C13	H33	1.091321
C13	H32	1.091221

Solvation input


CPCM Dielectric	-0.02630507Eh
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	-615.06025865	Eh
Nuclear Repulsion	858.73657625	Eh
Electronic Energy	-1473.79683490	Eh
One Electron Energy	-2539.35516971	Eh
Two Electron Energy	1065.55833480	Eh
Potential Energy	-1227.26251088	Eh
Kinetic Energy	612.20225224	Eh
Virial Ratio	2.00466840
Dispersion correction	-0.012104353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.66376	-4.27653	0.38723
y	-10.92702	10.90601	-0.02101
z	-1.38057	2.38189	1.00132
μ [Debye]			2.72936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06025865	Eh
Final Single Point Energy	-615.072363
CPCM Dielectric	-0.02630507	Eh
Nuclear Repulsion	858.73657625	Eh
Dispersion correction	-0.012104353	Eh

Report data

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