cyproconazole_RR_CONF67_water

Title:	cyproconazole_RR_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210285
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_RR_CONF67_water
Cl	4.461125	-1.415690	0.253247
O	-1.816896	0.291369	-1.300541
N	-0.599879	2.421912	0.218125
N	-0.928701	3.203564	-0.813178
N	1.190135	3.590186	-0.182977
C	-2.186254	-2.301423	-0.021638
C	-3.157307	-3.424639	0.154611
C	-3.097027	-2.697051	-1.152682
C	-2.309267	-0.976175	0.714527
C	-1.392989	0.071375	0.023269
C	-3.745560	-0.480353	0.851408
C	-1.504482	1.426792	0.742589
C	0.070516	-0.360215	0.066616
C	0.660210	-0.771323	1.261377
C	0.874404	-0.274687	-1.064498
C	2.004613	-1.098414	1.327952
C	2.223019	-0.598492	-1.016509
C	0.664104	2.657163	0.572147
C	2.778543	-1.009691	0.181678
C	0.170079	3.883297	-1.011050
H	-1.158577	-2.630184	-0.139878
H	-4.029692	-3.273522	0.777672
H	-2.754905	-4.428221	0.201729
H	-2.661318	-3.202885	-2.004930
H	-3.930206	-2.052069	-1.403130
H	-1.927335	-1.135671	1.727180
H	-3.815843	0.342711	1.561513
H	-4.396417	-1.264690	1.236825
H	-4.163544	-0.137290	-0.094979
H	-1.289551	1.301460	1.803403
H	-2.511046	1.830346	0.656678
H	-1.897069	-0.565336	-1.737965
H	0.079209	-0.836279	2.172576
H	0.460124	0.057730	-2.005850
H	2.439333	-1.416199	2.265758
H	2.829012	-0.524386	-1.909232
H	1.150988	2.146988	1.388322
H	0.237720	4.631326	-1.785340

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	1.732351
O2	C10	1.407326
O2	H32	0.965252
N3	C12	1.443479
N3	N4	1.335174
N3	C18	1.333540
N4	C20	1.307099
N5	C20	1.346155
N5	C18	1.310516
C6	C9	1.520971
C6	C8	1.505088
C6	C7	1.495200
C6	H21	1.085442
C7	C8	1.497342
C7	H22	1.082634
C7	H23	1.082277
C8	H25	1.083011
C8	H24	1.082607
C9	C10	1.553951
C9	C11	1.525619
C9	H26	1.093973
C10	C12	1.538508
C10	C13	1.526432
C11	H29	1.089978
C11	H28	1.089654
C11	H27	1.089322
C12	H30	1.089601
C12	H31	1.087845
C13	C14	1.394347
C13	C15	1.390313
C14	C16	1.385222
C14	H33	1.082620
C15	C17	1.387773
C15	H34	1.080867
C16	C19	1.385923
C16	H35	1.081411
C17	C19	1.383237
C17	H36	1.081514
C18	H37	1.078646
C20	H38	1.078725

Solvation input


CPCM Dielectric	-0.03496460Eh
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	-1282.17310432	Eh
Nuclear Repulsion	1724.62597696	Eh
Electronic Energy	-3006.79908128	Eh
One Electron Energy	-5177.46927023	Eh
Two Electron Energy	2170.67018894	Eh
Potential Energy	-2560.08957343	Eh
Kinetic Energy	1277.91646911	Eh
Virial Ratio	2.00333092
Dispersion correction	-0.021427931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.73679	30.22218	-1.51460
y	-8.55385	6.60967	-1.94418
z	2.20175	-0.82411	1.37763
μ [Debye]			7.17658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.17310432	Eh
Final Single Point Energy	-1282.19453225
CPCM Dielectric	-0.0349646	Eh
Nuclear Repulsion	1724.62597696	Eh
Dispersion correction	-0.021427931	Eh

Report data

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