pyraclonil_CONF8_octanol

Title:	pyraclonil_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362875
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClN6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
pyraclonil_CONF8_octanol
Cl	1.154575	1.419763	2.472676
N	2.071401	-0.115687	-0.914633
N	0.782920	0.070051	-1.159917
N	-1.051352	0.925643	0.058535
N	-2.027849	-1.207504	-0.425531
N	-1.400832	2.207651	0.321353
N	-5.728800	0.391325	-0.073722
C	4.809729	-0.073541	-0.374506
C	3.857314	0.209215	0.783952
C	4.237688	-1.154877	-1.282598
C	2.940502	-0.694856	-1.924019
C	2.454755	0.314715	0.301480
C	1.306103	0.791956	0.895013
C	0.303441	0.613031	-0.062930
C	-2.121639	0.113911	-0.139188
C	-3.232612	0.950959	-0.016440
C	-2.698703	2.231349	0.266193
C	-1.155383	-2.075030	0.351836
C	-3.150382	-1.874048	-1.052601
C	-4.597304	0.620392	-0.057832
C	-0.275627	-2.881591	-0.490088
C	0.434469	-3.578439	-1.163351
H	4.976277	0.840076	-0.951707
H	5.778866	-0.379257	0.020197
H	4.133281	1.126791	1.306327
H	3.917142	-0.595876	1.522166
H	4.940411	-1.407648	-2.077093
H	4.063941	-2.069038	-0.707894
H	3.133604	0.055630	-2.693075
H	2.408077	-1.523869	-2.389052
H	-3.250160	3.143283	0.437211
H	-0.559778	-1.498852	1.059830
H	-1.768451	-2.745635	0.965138
H	-3.930525	-2.156725	-0.340451
H	-2.791078	-2.781942	-1.536745
H	-3.581948	-1.246622	-1.829895
H	1.063611	-4.196671	-1.763986

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.704735
N2	C11	1.452458
N2	C12	1.345785
N2	N3	1.324706
N3	C14	1.314575
N4	C15	1.357762
N4	N6	1.354531
N4	C14	1.395688
N5	C15	1.355333
N5	C18	1.455369
N5	C19	1.448302
N6	C17	1.299259
N7	C20	1.154559
C8	C9	1.526129
C8	H23	1.093433
C8	C10	1.523532
C8	H24	1.090174
C9	H25	1.091320
C9	C12	1.486970
C9	H26	1.093943
C10	H28	1.093692
C10	C11	1.518464
C10	H27	1.090383
C11	H30	1.089493
C11	H29	1.091771
C12	C13	1.378202
C13	C14	1.398213
C15	C16	1.396416
C16	C20	1.404768
C16	C17	1.415747
C17	H31	1.079340
C18	H32	1.089946
C18	H33	1.096222
C18	C21	1.460598
C19	H35	1.089847
C19	H36	1.088163
C19	H34	1.093475
C21	C22	1.201298
C22	H37	1.067142

Solvation input


CPCM Dielectric	-0.03478924Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1369.31621579	Eh
Nuclear Repulsion	1930.32489171	Eh
Electronic Energy	-3299.64110750	Eh
One Electron Energy	-5703.79679881	Eh
Two Electron Energy	2404.15569131	Eh
Potential Energy	-2734.05936888	Eh
Kinetic Energy	1364.74315309	Eh
Virial Ratio	2.00335086
Dispersion correction	-0.020565589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.04129	-11.96254	4.07875
y	-15.91606	13.91862	-1.99744
z	-11.76531	11.35778	-0.40753
μ [Debye]			11.59017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.31621579	Eh
Final Single Point Energy	-1369.33678138
CPCM Dielectric	-0.03478924	Eh
Nuclear Repulsion	1930.32489171	Eh
Dispersion correction	-0.020565589	Eh

Report data

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