propamocarb_CONF480_octanol

Title:	propamocarb_CONF480_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397943
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_CONF480_octanol
O	-2.459958	0.900678	-0.933851
O	-1.389198	0.904129	1.054999
N	3.787558	-1.248889	0.483001
N	-0.280707	1.252799	-0.897857
C	1.707687	-0.080854	-0.235944
C	3.102231	0.026612	0.364668
C	1.050130	1.290826	-0.335116
C	4.183474	-1.776702	-0.804757
C	4.939446	-1.132647	1.349883
C	-3.721814	0.658956	-0.307165
C	-3.952031	-0.804137	0.018446
C	-1.374193	1.003335	-0.157793
C	-5.354943	-1.014962	0.569609
H	1.742721	-0.523254	-1.235146
H	1.095020	-0.739304	0.385955
H	3.010082	0.450352	1.368747
H	3.700681	0.749837	-0.218466
H	1.004992	1.765407	0.645820
H	1.651176	1.946266	-0.967225
H	-0.368044	1.225348	-1.901867
H	4.693094	-2.732741	-0.674618
H	4.865747	-1.109086	-1.355943
H	3.317953	-1.961892	-1.440642
H	4.635286	-0.797520	2.342814
H	5.701842	-0.428573	0.979696
H	5.421754	-2.104786	1.465792
H	-4.458178	1.000167	-1.036550
H	-3.831843	1.280184	0.585242
H	-3.814643	-1.404103	-0.885159
H	-3.215650	-1.149951	0.746902
H	-5.521472	-0.429057	1.475478
H	-6.118254	-0.726080	-0.155395
H	-5.522652	-2.061886	0.822565

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	1.338540
O1	C10	1.429491
O2	C12	1.216935
N3	C9	1.446320
N3	C8	1.446947
N3	C6	1.452783
N4	C7	1.445424
N4	C12	1.343741
N4	H20	1.008175
C5	C7	1.524376
C5	H15	1.093470
C5	H14	1.093321
C5	C6	1.522182
C6	H17	1.105098
C6	H16	1.093719
C7	H19	1.091064
C7	H18	1.090642
C8	H21	1.091173
C8	H23	1.089849
C8	H22	1.102277
C9	H26	1.091380
C9	H24	1.091208
C9	H25	1.101820
C10	C11	1.516464
C10	H27	1.091173
C10	H28	1.092896
C11	C13	1.521969
C11	H29	1.093315
C11	H30	1.092013
C13	H31	1.091611
C13	H33	1.090029
C13	H32	1.091663

Solvation input


CPCM Dielectric	-0.02223201Eh
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	-615.06269038	Eh
Nuclear Repulsion	824.00917623	Eh
Electronic Energy	-1439.07186661	Eh
One Electron Energy	-2469.89460205	Eh
Two Electron Energy	1030.82273543	Eh
Potential Energy	-1227.25781413	Eh
Kinetic Energy	612.19512375	Eh
Virial Ratio	2.00468407
Dispersion correction	-0.010938263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.20261	-6.77458	0.42802
y	-7.15911	7.30702	0.14792
z	0.62622	-2.11087	-1.48465
μ [Debye]			3.94533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06269038	Eh
Final Single Point Energy	-615.07362864
CPCM Dielectric	-0.02223201	Eh
Nuclear Repulsion	824.00917623	Eh
Dispersion correction	-0.010938263	Eh

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