cyprodinil_CONF6_octanol

Title:	cyprodinil_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396243
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_CONF6_octanol
N	-0.857383	-1.370415	0.007466
N	-0.470518	0.967620	0.002145
N	1.265487	-0.583917	0.011899
C	-3.017952	-2.366024	0.002056
C	-4.332803	-2.378252	0.739982
C	-4.327885	-2.382221	-0.744403
C	-2.167391	-1.160448	0.001703
C	-2.688358	0.132643	-0.004422
C	-1.784507	1.181270	-0.003620
C	-0.067258	-0.295017	0.006805
C	-2.251234	2.600874	-0.010779
C	2.392431	0.228916	0.005651
C	2.378815	1.626773	-0.000248
C	3.631647	-0.425484	0.005032
C	3.576113	2.330182	-0.007280
C	4.814828	0.290611	-0.001737
C	4.800041	1.679842	-0.008200
H	-2.454333	-3.290626	0.006337
H	-4.630433	-1.472150	1.253116
H	-4.590488	-3.291755	1.260126
H	-4.582141	-3.298516	-1.261318
H	-4.622273	-1.478939	-1.264339
H	-3.753050	0.323447	-0.009424
H	-2.888549	2.805637	0.850794
H	-1.410650	3.291415	0.010565
H	-2.845260	2.809324	-0.902133
H	1.453232	-1.576057	0.015736
H	1.444344	2.162709	0.000471
H	3.664151	-1.509339	0.009613
H	3.539097	3.412598	-0.011911
H	5.755725	-0.245216	-0.002163
H	5.724510	2.242063	-0.013831

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	1.334458
N1	C7	1.326740
N2	C10	1.325478
N2	C9	1.331258
N3	C10	1.363708
N3	H27	1.009755
N3	C12	1.389510
C4	C7	1.475421
C4	H18	1.082854
C4	C6	1.507776
C4	C5	1.507819
C5	H20	1.082330
C5	H19	1.083010
C5	C6	1.484398
C6	H22	1.083013
C6	H21	1.082333
C7	C8	1.394105
C8	C9	1.384401
C8	H23	1.081665
C9	C11	1.494376
C11	H26	1.091252
C11	H24	1.091057
C11	H25	1.088064
C12	C14	1.401391
C12	C13	1.397936
C13	C15	1.388653
C13	H28	1.077248
C14	C16	1.383024
C14	H29	1.084352
C15	C17	1.385981
C15	H30	1.083059
C16	C17	1.389325
C16	H31	1.082773
C17	H32	1.082020

Solvation input


CPCM Dielectric	-0.01869606Eh
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	-706.84784343	Eh
Nuclear Repulsion	1101.01818492	Eh
Electronic Energy	-1807.86602835	Eh
One Electron Energy	-3141.20707620	Eh
Two Electron Energy	1333.34104784	Eh
Potential Energy	-1410.50002192	Eh
Kinetic Energy	703.65217849	Eh
Virial Ratio	2.00454154
Dispersion correction	-0.011124194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.58714	8.29777	-1.28937
y	0.83407	-1.15014	-0.31607
z	-0.05518	0.04734	-0.00784
μ [Debye]			3.37440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-706.84784343	Eh
Final Single Point Energy	-706.85896763
CPCM Dielectric	-0.01869606	Eh
Nuclear Repulsion	1101.01818492	Eh
Dispersion correction	-0.011124194	Eh

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