cyprodinil_CONF2_octanol

Title:	cyprodinil_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396247
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_CONF2_octanol
N	-0.786022	-0.351702	0.000950
N	-1.422295	1.930866	-0.002485
N	0.772507	1.375262	-0.000416
C	-2.375647	-2.151070	0.000692
C	-1.473075	-3.102874	-0.742878
C	-1.471128	-3.103451	0.741004
C	-2.067147	-0.710886	0.000454
C	-3.079759	0.238674	-0.001407
C	-2.700014	1.575907	-0.003017
C	-0.521051	0.945773	-0.000114
C	-3.711073	2.674314	0.002444
C	1.980535	0.689130	-0.000009
C	2.122022	-0.700868	0.001317
C	3.140349	1.476074	-0.000763
C	3.390423	-1.267132	0.001746
C	4.395285	0.896878	-0.000191
C	4.534543	-0.485468	0.001021
H	-3.433219	-2.384859	0.001855
H	-0.622349	-2.674724	-1.257112
H	-1.949891	-3.924917	-1.260632
H	-1.946642	-3.925935	1.259259
H	-0.618979	-2.675902	1.253382
H	-4.121775	-0.048288	-0.002231
H	-3.546738	3.352343	-0.835679
H	-4.726486	2.287406	-0.058828
H	-3.624809	3.266282	0.915045
H	0.854386	2.381840	-0.001598
H	1.255190	-1.340197	0.001903
H	3.052130	2.556576	-0.001647
H	3.474008	-2.346794	0.002716
H	5.269693	1.534901	-0.000748
H	5.515604	-0.941363	0.001422

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	C7	1.330524
N1	C10	1.324255
N2	C9	1.326108
N2	C10	1.335161
N3	C12	1.389284
N3	C10	1.362994
N3	H27	1.009903
C4	C7	1.472855
C4	C5	1.507801
C4	H18	1.083105
C4	C6	1.507729
C5	H19	1.082351
C5	H20	1.082209
C5	C6	1.483883
C6	H21	1.082212
C6	H22	1.082353
C7	C8	1.388183
C8	H23	1.080808
C8	C9	1.390108
C9	C11	1.492906
C11	H26	1.091196
C11	H24	1.090495
C11	H25	1.088355
C12	C14	1.401588
C12	C13	1.397181
C13	C15	1.389063
C13	H28	1.077098
C14	H29	1.084098
C14	C16	1.382148
C15	H30	1.082893
C15	C17	1.385644
C16	H31	1.082434
C16	C17	1.389343
C17	H32	1.081814

Solvation input


CPCM Dielectric	-0.01715554Eh
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	-706.85003737	Eh
Nuclear Repulsion	1121.65843576	Eh
Electronic Energy	-1828.50847313	Eh
One Electron Energy	-3182.52694407	Eh
Two Electron Energy	1354.01847095	Eh
Potential Energy	-1410.51723105	Eh
Kinetic Energy	703.66719368	Eh
Virial Ratio	2.00452322
Dispersion correction	-0.011788094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.90021	3.89102	-1.00919
y	-4.57336	4.49312	-0.08024
z	0.01644	-0.01072	0.00573
μ [Debye]			2.57329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-706.85003737	Eh
Final Single Point Energy	-706.86182546
CPCM Dielectric	-0.01715554	Eh
Nuclear Repulsion	1121.65843576	Eh
Dispersion correction	-0.011788094	Eh

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