propamocarb_CONF221_water

Title:	propamocarb_CONF221_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397896
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_CONF221_water
O	-2.387433	1.004406	0.413712
O	-0.975511	-0.755346	0.498731
N	3.442195	-0.869361	-0.284058
N	-0.418931	1.158947	-0.587412
C	1.905857	1.033924	0.276176
C	3.322697	0.552751	0.006448
C	0.945359	0.765655	-0.874026
C	2.953212	-1.678402	0.814253
C	4.830692	-1.186416	-0.548092
C	-3.420399	0.253768	1.065072
C	-4.181170	-0.646765	0.113618
C	-1.234690	0.382763	0.140436
C	-4.835216	0.096814	-1.040168
H	1.515888	0.592085	1.196185
H	1.955342	2.110737	0.457145
H	3.948575	0.831986	0.871564
H	3.725071	1.103243	-0.849020
H	1.265649	1.315909	-1.759344
H	0.951379	-0.287487	-1.148784
H	-0.680112	2.120635	-0.741431
H	3.449298	-1.456316	1.771818
H	3.117708	-2.733937	0.595506
H	1.880611	-1.547750	0.955901
H	5.493164	-0.981855	0.307368
H	5.197466	-0.604642	-1.395232
H	4.936719	-2.241662	-0.803590
H	-4.086240	1.012116	1.477811
H	-3.009084	-0.313624	1.901397
H	-3.528552	-1.435138	-0.266257
H	-4.947765	-1.149306	0.709127
H	-4.100741	0.578440	-1.686229
H	-5.412511	-0.586638	-1.662989
H	-5.517710	0.868044	-0.679118

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	1.337885
O1	C10	1.433439
O2	C12	1.221000
N3	C9	1.448503
N3	C8	1.449117
N3	C6	1.456391
N4	C12	1.340779
N4	H20	1.008356
N4	C7	1.448487
C5	H15	1.093035
C5	H14	1.092572
C5	C6	1.520433
C5	C7	1.522330
C6	H17	1.093971
C6	H16	1.103685
C7	H19	1.088410
C7	H18	1.090483
C8	H22	1.090442
C8	H21	1.101070
C8	H23	1.089774
C9	H25	1.091160
C9	H26	1.090901
C9	H24	1.101148
C10	H28	1.091125
C10	C11	1.514925
C10	H27	1.090316
C11	H29	1.091672
C11	C13	1.520496
C11	H30	1.093090
C13	H32	1.090084
C13	H33	1.091307
C13	H31	1.090327

Solvation input


CPCM Dielectric	-0.02588407Eh
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	-615.05911425	Eh
Nuclear Repulsion	850.33757116	Eh
Electronic Energy	-1465.39668541	Eh
One Electron Energy	-2522.97970681	Eh
Two Electron Energy	1057.58302139	Eh
Potential Energy	-1227.26869789	Eh
Kinetic Energy	612.20958364	Eh
Virial Ratio	2.00465450
Dispersion correction	-0.012163676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.92180	-5.83434	0.08746
y	-2.63622	4.08661	1.45039
z	-0.80123	0.69573	-0.10550
μ [Debye]			3.70301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05911425	Eh
Final Single Point Energy	-615.07127793
CPCM Dielectric	-0.02588407	Eh
Nuclear Repulsion	850.33757116	Eh
Dispersion correction	-0.012163676	Eh

Report data

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