propamocarb_CONF606_octanol

Title:	propamocarb_CONF606_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397923
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_CONF606_octanol
O	-2.067376	0.135717	-0.460916
O	-1.276198	1.566175	1.089260
N	3.905569	-0.873418	0.194013
N	-0.043355	0.980984	-0.728224
C	2.176315	0.910169	0.407035
C	2.757624	-0.228365	-0.418986
C	1.147749	1.720227	-0.372566
C	4.557729	-1.750684	-0.752583
C	3.552642	-1.599422	1.394058
C	-3.329112	0.080833	0.209578
C	-4.218573	-0.887682	-0.538714
C	-1.132956	0.941350	0.054790
C	-5.600119	-0.951965	0.094973
H	1.716817	0.544758	1.328996
H	2.985198	1.584759	0.701078
H	3.086491	0.183359	-1.378466
H	1.967274	-0.962964	-0.654068
H	0.854301	2.597306	0.203133
H	1.592980	2.092148	-1.297353
H	-0.020376	0.398888	-1.550695
H	3.920340	-2.579813	-1.100251
H	5.451650	-2.189805	-0.306083
H	4.874327	-1.188531	-1.633063
H	4.441765	-2.068933	1.818321
H	2.808422	-2.394111	1.221002
H	3.151363	-0.930800	2.155887
H	-3.783386	1.075788	0.230289
H	-3.195529	-0.247199	1.243938
H	-4.307057	-0.575596	-1.582532
H	-3.763162	-1.881290	-0.539057
H	-6.096664	0.019775	0.071362
H	-6.239900	-1.659275	-0.432772
H	-5.548959	-1.271626	1.137365

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	1.429878
O1	C12	1.337213
O2	C12	1.216985
N3	C6	1.452460
N3	C9	1.446287
N3	C8	1.446013
N4	C7	1.446272
N4	C12	1.342353
N4	H20	1.007880
C5	C7	1.523785
C5	H15	1.093538
C5	H14	1.093012
C5	C6	1.522002
C6	H16	1.094656
C6	H17	1.104333
C7	H19	1.091690
C7	H18	1.089407
C8	H22	1.091460
C8	H23	1.091556
C8	H21	1.102086
C9	H26	1.090167
C9	H24	1.091320
C9	H25	1.102426
C10	H27	1.093951
C10	H28	1.093321
C10	C11	1.512978
C11	H30	1.093003
C11	H29	1.093061
C11	C13	1.521302
C13	H31	1.091510
C13	H33	1.091504
C13	H32	1.090010

Solvation input


CPCM Dielectric	-0.02230596Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-615.06292870	Eh
Nuclear Repulsion	828.49106023	Eh
Electronic Energy	-1443.55398893	Eh
One Electron Energy	-2478.58375994	Eh
Two Electron Energy	1035.02977101	Eh
Potential Energy	-1227.26841310	Eh
Kinetic Energy	612.20548440	Eh
Virial Ratio	2.00466746
Dispersion correction	-0.010918957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.28069	-3.23254	0.04815
y	-8.64327	7.70097	-0.94230
z	-0.64741	-0.65642	-1.30383
μ [Debye]			4.09081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.0629287	Eh
Final Single Point Energy	-615.07384765
CPCM Dielectric	-0.02230596	Eh
Nuclear Repulsion	828.49106023	Eh
Dispersion correction	-0.010918957	Eh

Report data

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