propamocarb_CONF378_water

Title:	propamocarb_CONF378_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397882
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_CONF378_water
O	-2.052535	0.313317	0.477183
O	-1.176436	2.204328	-0.380102
N	2.911130	-1.152261	0.189216
N	0.072442	0.782274	0.881931
C	1.960761	0.975710	-0.732965
C	2.159900	-0.525011	-0.886593
C	1.349833	1.403069	0.595349
C	2.955706	-2.585250	-0.018375
C	4.256645	-0.623669	0.276293
C	-3.348248	0.647681	-0.034849
C	-4.249556	-0.551560	0.153057
C	-1.054385	1.175173	0.264602
C	-3.829723	-1.767358	-0.659293
H	2.905772	1.509927	-0.859487
H	1.321201	1.308964	-1.554503
H	2.636580	-0.709779	-1.865028
H	1.180106	-1.008644	-0.936932
H	2.019421	1.159593	1.418724
H	1.228803	2.486260	0.614475
H	0.086807	-0.148002	1.270757
H	3.461986	-2.875666	-0.952682
H	1.944324	-2.994171	-0.049488
H	3.480187	-3.070862	0.806024
H	4.828541	-0.738633	-0.657789
H	4.806540	-1.138895	1.064935
H	4.249803	0.435486	0.533041
H	-3.281264	0.906589	-1.094205
H	-3.741201	1.513736	0.502978
H	-4.315642	-0.803280	1.214451
H	-5.252316	-0.238554	-0.147395
H	-2.851494	-2.145296	-0.361688
H	-4.543625	-2.581540	-0.534034
H	-3.785016	-1.531244	-1.724183

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	1.335773
O1	C10	1.432776
O2	C12	1.220533
N3	C9	1.448241
N3	C8	1.448633
N3	C6	1.454357
N4	H20	1.008368
N4	C12	1.343579
N4	C7	1.448877
C5	C7	1.523249
C5	C6	1.521651
C5	H15	1.093170
C5	H14	1.092905
C6	H16	1.103947
C6	H17	1.093815
C7	H19	1.090099
C7	H18	1.088841
C8	H23	1.091116
C8	H21	1.101631
C8	H22	1.091365
C9	H26	1.089851
C9	H25	1.090779
C9	H24	1.101268
C10	H27	1.092591
C10	H28	1.092575
C10	C11	1.511901
C11	H29	1.092835
C11	H30	1.092599
C11	C13	1.521295
C13	H31	1.090109
C13	H33	1.091668
C13	H32	1.090063

Solvation input


CPCM Dielectric	-0.02454698Eh
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	-615.05929117	Eh
Nuclear Repulsion	857.23019277	Eh
Electronic Energy	-1472.28948394	Eh
One Electron Energy	-2536.21140349	Eh
Two Electron Energy	1063.92191955	Eh
Potential Energy	-1227.26145368	Eh
Kinetic Energy	612.20216251	Eh
Virial Ratio	2.00466697
Dispersion correction	-0.012136983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.05621	-5.55963	0.49657
y	-10.18058	8.75415	-1.42643
z	-3.16920	3.40345	0.23425
μ [Debye]			3.88502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05929117	Eh
Final Single Point Energy	-615.07142815
CPCM Dielectric	-0.02454698	Eh
Nuclear Repulsion	857.23019277	Eh
Dispersion correction	-0.012136983	Eh

Report data

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