pyraclonil_CONF7_water

Title:	pyraclonil_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362864
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_CONF7_water
Cl	1.046932	1.325438	2.541728
N	2.581420	-0.151190	-0.641059
N	1.351304	0.011739	-1.108876
N	-0.682034	0.843931	-0.233877
N	-1.594763	-1.324218	-0.631024
N	-1.042707	2.154873	-0.198495
N	-5.263205	0.366849	-1.254343
C	5.183298	-0.029463	0.374230
C	4.030994	0.191340	1.349712
C	4.820575	-1.103603	-0.642323
C	3.641071	-0.669037	-1.492416
C	2.734052	0.271653	0.627969
C	1.488432	0.717789	1.011705
C	0.673236	0.527992	-0.106157
C	-1.715040	0.017684	-0.541375
C	-2.808231	0.869249	-0.736220
C	-2.304295	2.171272	-0.505127
C	-2.603509	-2.090723	-1.332164
C	-0.748858	-2.082901	0.278683
C	-4.146710	0.562499	-1.021964
C	-3.694984	-2.546611	-0.471313
C	-4.573056	-2.941637	0.247556
H	5.415318	0.903686	-0.145295
H	6.076904	-0.315383	0.928197
H	4.177768	1.100378	1.934806
H	3.985533	-0.633824	2.065990
H	5.659484	-1.308771	-1.307128
H	4.584712	-2.038277	-0.127254
H	3.939388	0.112192	-2.193192
H	3.236259	-1.499858	-2.067020
H	-2.857614	3.096391	-0.549761
H	-2.992362	-1.518416	-2.175479
H	-2.113698	-2.962027	-1.773207
H	-1.312663	-2.930195	0.668518
H	-0.450703	-1.488836	1.137788
H	0.141002	-2.465413	-0.218869
H	-5.363217	-3.282964	0.878235

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	1.704444
N2	N3	1.326116
N2	C11	1.454591
N2	C12	1.346300
N3	C14	1.315955
N4	C15	1.358065
N4	N6	1.360112
N4	C14	1.397457
N5	C15	1.350261
N5	C18	1.447997
N5	C19	1.455583
N6	C17	1.298421
N7	C20	1.157083
C8	H24	1.089569
C8	C10	1.522736
C8	H23	1.092935
C8	C9	1.525819
C9	H25	1.090976
C9	C12	1.486412
C9	H26	1.093625
C10	H27	1.089875
C10	C11	1.517477
C10	H28	1.092951
C11	H30	1.088258
C11	H29	1.091054
C12	C13	1.377628
C13	C14	1.396489
C15	C16	1.399355
C16	C20	1.402594
C16	C17	1.415139
C17	H31	1.078888
C18	H33	1.092522
C18	H32	1.090836
C18	C21	1.462948
C19	H36	1.088910
C19	H35	1.086219
C19	H34	1.089842
C21	C22	1.201594
C22	H37	1.067059

Solvation input


CPCM Dielectric	-0.04230539Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1369.31059258	Eh
Nuclear Repulsion	1901.39885123	Eh
Electronic Energy	-3270.70944380	Eh
One Electron Energy	-5646.07160093	Eh
Two Electron Energy	2375.36215713	Eh
Potential Energy	-2734.04766288	Eh
Kinetic Energy	1364.73707030	Eh
Virial Ratio	2.00335121
Dispersion correction	-0.019501054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.57022	-14.88929	4.68094
y	-15.43366	13.17802	-2.25564
z	-5.97770	6.33009	0.35239
μ [Debye]			13.23768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.31059258	Eh
Final Single Point Energy	-1369.33009363
CPCM Dielectric	-0.04230539	Eh
Nuclear Repulsion	1901.39885123	Eh
Dispersion correction	-0.019501054	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License