cyprodinil_CONF3_octanol

Title:	cyprodinil_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396246
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
cyprodinil_CONF3_octanol
N	-1.089901	-1.187767	-0.001301
N	-0.650375	1.141309	0.001325
N	1.048874	-0.452889	-0.001293
C	-3.313210	-2.100490	-0.001063
C	-2.934982	-3.356268	-0.744457
C	-2.934252	-3.357719	0.739522
C	-2.394674	-0.947873	-0.000353
C	-2.885962	0.353505	0.001540
C	-1.957803	1.384538	0.002252
C	-0.276312	-0.133407	-0.000438
C	-2.397798	2.812357	0.002027
C	2.197974	0.327673	-0.000294
C	3.416172	-0.364990	-0.002345
C	2.227330	1.724405	0.002670
C	4.621141	0.312104	-0.001381
C	3.446733	2.389531	0.003639
C	4.649304	1.701071	0.001681
H	-4.363240	-1.834801	-0.000270
H	-1.981298	-3.357748	-1.256105
H	-3.730266	-3.875964	-1.262839
H	-3.729021	-3.878416	1.257686
H	-1.980061	-3.360163	1.250220
H	-3.948474	0.554084	0.002367
H	-3.027471	3.022833	0.867655
H	-1.545503	3.487904	0.020962
H	-2.993616	3.031424	-0.885390
H	1.212547	-1.449292	-0.002790
H	3.413415	-1.449148	-0.004751
H	1.310765	2.290438	0.004180
H	5.543823	-0.253968	-0.003018
H	3.445056	3.472381	0.005954
H	5.590981	2.233643	0.002490

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C10	1.331767
N1	C7	1.326643
N2	C10	1.328468
N2	C9	1.329861
N3	C12	1.389140
N3	C10	1.363153
N3	H27	1.009757
C4	C7	1.473850
C4	H18	1.083122
C4	C5	1.507538
C4	C6	1.507548
C5	H19	1.082266
C5	H20	1.082257
C5	C6	1.483980
C6	H22	1.082266
C6	H21	1.082256
C7	C8	1.391026
C8	C9	1.387267
C8	H23	1.081279
C9	C11	1.494076
C11	H26	1.091100
C11	H24	1.090917
C11	H25	1.087717
C12	C14	1.397044
C12	C13	1.401354
C13	C15	1.382175
C13	H28	1.084164
C14	H29	1.077259
C14	C16	1.389006
C15	H30	1.082489
C15	C17	1.389256
C16	H31	1.082854
C16	C17	1.385698
C17	H32	1.081845

Solvation input


CPCM Dielectric	-0.01709991Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-706.84946967	Eh
Nuclear Repulsion	1106.63526899	Eh
Electronic Energy	-1813.48473866	Eh
One Electron Energy	-3152.54028382	Eh
Two Electron Energy	1339.05554516	Eh
Potential Energy	-1410.51259707	Eh
Kinetic Energy	703.66312740	Eh
Virial Ratio	2.00452822
Dispersion correction	-0.011125345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.43308	5.30673	-1.12636
y	-1.32065	0.96117	-0.35948
z	-0.00434	0.00229	-0.00205
μ [Debye]			3.00525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-706.84946967	Eh
Final Single Point Energy	-706.86059501
CPCM Dielectric	-0.01709991	Eh
Nuclear Repulsion	1106.63526899	Eh
Dispersion correction	-0.011125345	Eh

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