cyproconazole_RS_CONF4_water

Title:	cyproconazole_RS_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210268
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H18ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
cyproconazole_RS_CONF4_water
Cl	-4.080447	-2.172842	-0.181147
O	1.860520	0.650709	-1.249016
N	0.379643	2.574790	0.425848
N	0.290493	2.953387	-0.853704
N	-1.421089	3.788824	0.323218
C	2.514702	-1.925987	-0.124758
C	3.312877	-2.073231	-1.377991
C	3.784214	-2.723425	-0.112647
C	2.457153	-0.626614	0.646784
C	1.408684	0.352564	0.053793
C	2.268277	-0.938190	2.128405
C	1.399845	1.653977	0.879026
C	0.018812	-0.270102	0.009465
C	-0.449178	-0.851596	-1.166109
C	-0.813536	-0.298385	1.126739
C	-1.702861	-1.440382	-1.232293
C	-2.070977	-0.881520	1.079390
C	-0.649630	3.070752	1.106427
C	-2.507491	-1.447745	-0.105804
C	-0.802078	3.675233	-0.862608
H	1.604281	-2.515478	-0.075347
H	3.861908	-1.212904	-1.737243
H	2.916211	-2.704158	-2.163432
H	3.713842	-3.800134	-0.025001
H	4.646569	-2.295267	0.385071
H	3.425368	-0.122356	0.534994
H	3.066425	-1.604325	2.456783
H	1.324361	-1.447428	2.326931
H	2.317638	-0.055146	2.765466
H	2.377875	2.131643	0.804600
H	1.207269	1.480571	1.934142
H	1.329389	1.389576	-1.586105
H	0.165591	-0.857250	-2.054705
H	-0.498577	0.132107	2.068030
H	-2.042879	-1.884649	-2.157796
H	-2.697465	-0.885602	1.960576
H	-0.791258	2.900243	2.161696
H	-1.159935	4.142550	-1.766136

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	C19	1.733676
O2	C10	1.410800
O2	H32	0.970388
N3	C12	1.447093
N3	N4	1.337362
N3	C18	1.329876
N4	C20	1.309524
N5	C20	1.342483
N5	C18	1.313085
C6	C9	1.512270
C6	C8	1.499238
C6	C7	1.493103
C6	H21	1.085729
C7	C8	1.498668
C7	H23	1.082742
C7	H22	1.081970
C8	H25	1.083835
C8	H24	1.082560
C9	C10	1.552326
C9	C11	1.525764
C9	H26	1.097367
C10	C12	1.541027
C10	C13	1.523621
C11	H28	1.090740
C11	H27	1.090233
C11	H29	1.089977
C12	H30	1.090984
C12	H31	1.086474
C13	C15	1.393522
C13	C14	1.392524
C14	C16	1.386640
C14	H33	1.080544
C15	C17	1.386884
C15	H34	1.081920
C16	C19	1.384363
C16	H35	1.081453
C17	C19	1.384139
C17	H36	1.081200
C18	H37	1.078297
C20	H38	1.078337

Solvation input


CPCM Dielectric	-0.02963916Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1282.17473242	Eh
Nuclear Repulsion	1728.25829835	Eh
Electronic Energy	-3010.43303076	Eh
One Electron Energy	-5184.94430100	Eh
Two Electron Energy	2174.51127024	Eh
Potential Energy	-2560.10024873	Eh
Kinetic Energy	1277.92551631	Eh
Virial Ratio	2.00332509
Dispersion correction	-0.021340210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.86034	-27.64587	1.21447
y	-3.77793	3.65733	-0.12060
z	5.55698	-3.99931	1.55768
μ [Debye]			5.02983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.17473242	Eh
Final Single Point Energy	-1282.19607263
CPCM Dielectric	-0.02963916	Eh
Nuclear Repulsion	1728.25829835	Eh
Dispersion correction	-0.021340210	Eh

Report data

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