propamocarb_CONF72_octanol

Title:	propamocarb_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397918
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_CONF72_octanol
O	-1.581980	0.417538	0.304149
O	-0.465814	1.394703	-1.386639
N	1.519186	-0.908625	-0.173992
N	0.180420	1.663575	0.782618
C	2.631781	1.203717	0.588585
C	2.571958	0.063484	-0.421256
C	1.491139	2.212563	0.510448
C	1.786816	-1.724648	0.987775
C	1.287911	-1.735217	-1.335613
C	-2.542823	-0.112933	-0.611746
C	-3.444895	-1.059391	0.148297
C	-0.591830	1.159721	-0.199614
C	-2.727471	-2.283828	0.696332
H	2.711907	0.818684	1.609148
H	3.560124	1.754267	0.411889
H	3.560530	-0.427577	-0.459955
H	2.411437	0.491276	-1.414890
H	1.675610	3.012121	1.230503
H	1.470166	2.684243	-0.471670
H	0.045123	1.274222	1.703907
H	1.891964	-1.114751	1.885350
H	2.701933	-2.332141	0.891677
H	0.954721	-2.409057	1.163567
H	0.463203	-2.425402	-1.146891
H	2.161941	-2.340582	-1.628087
H	1.011994	-1.118755	-2.192439
H	-2.041442	-0.643153	-1.425935
H	-3.125422	0.702049	-1.049900
H	-3.952697	-0.522094	0.954055
H	-4.227327	-1.373505	-0.547224
H	-3.430967	-2.964989	1.176297
H	-2.228075	-2.838373	-0.101177
H	-1.973732	-2.019792	1.438824

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	1.336043
O1	C10	1.429504
O2	C12	1.216604
N3	C6	1.454120
N3	C8	1.444722
N3	C9	1.444336
N4	C12	1.347226
N4	H20	1.009294
N4	C7	1.446875
C5	C6	1.524299
C5	C7	1.524775
C5	H14	1.093718
C5	H15	1.093685
C6	H17	1.093655
C6	H16	1.104497
C7	H18	1.091697
C7	H19	1.089714
C8	H23	1.091650
C8	H21	1.090262
C8	H22	1.102598
C9	H25	1.102695
C9	H26	1.091012
C9	H24	1.091840
C10	H28	1.093433
C10	C11	1.512343
C10	H27	1.093353
C11	H29	1.093525
C11	C13	1.521278
C11	H30	1.092985
C13	H33	1.090473
C13	H31	1.090529
C13	H32	1.092217

Solvation input


CPCM Dielectric	-0.02080892Eh
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	-615.06020426	Eh
Nuclear Repulsion	911.56117566	Eh
Electronic Energy	-1526.62137992	Eh
One Electron Energy	-2645.46359288	Eh
Two Electron Energy	1118.84221296	Eh
Potential Energy	-1227.26483734	Eh
Kinetic Energy	612.20463309	Eh
Virial Ratio	2.00466441
Dispersion correction	-0.015083371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.36800	-2.94126	0.42675
y	-11.06696	10.39612	-0.67084
z	2.12758	-0.86150	1.26608
μ [Debye]			3.80004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06020426	Eh
Final Single Point Energy	-615.07528763
CPCM Dielectric	-0.02080892	Eh
Nuclear Repulsion	911.56117566	Eh
Dispersion correction	-0.015083371	Eh

Report data

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