propiconazole_RR_CONF215_water

Title:	propiconazole_RR_CONF215_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207146
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF215_water
Cl	0.659306	-1.191285	2.307313
Cl	1.244357	-5.382208	-0.928072
O	-0.674595	0.822596	0.643055
O	-0.079563	1.113460	-1.498922
N	1.430771	2.649242	0.377069
N	1.202881	3.092865	1.616522
N	0.950029	4.754822	0.129639
C	0.336313	0.558510	-0.284817
C	-1.779324	1.465152	0.005881
C	-1.492611	1.203521	-1.465412
C	-3.074524	0.888996	0.548862
C	1.648075	1.254611	0.101020
C	0.561806	-0.944714	-0.414530
C	-4.322631	1.693870	0.199455
C	0.704354	-1.790171	0.684860
C	0.663493	-1.519205	-1.677547
C	-4.660389	1.768780	-1.283046
C	0.912176	-3.153024	0.536572
C	0.872061	-2.876691	-1.855113
C	1.262675	3.646009	-0.494668
C	0.988986	-3.684502	-0.738682
C	0.925285	4.353542	1.415382
H	-1.736434	2.542531	0.217738
H	-1.957246	0.271609	-1.809664
H	-1.794910	2.012145	-2.127303
H	-2.991455	0.847978	1.637412
H	-3.184151	-0.144316	0.204356
H	2.361747	1.156162	-0.716869
H	2.096272	0.803383	0.982503
H	-4.225458	2.705844	0.602887
H	-5.164177	1.240907	0.728074
H	0.577113	-0.895160	-2.555404
H	-4.711522	0.776051	-1.734346
H	-5.629560	2.245736	-1.433177
H	-3.934082	2.354775	-1.847043
H	1.013131	-3.786726	1.406473
H	0.941670	-3.290120	-2.851269
H	1.399759	3.530704	-1.557509
H	0.704635	5.018950	2.235090

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	C15	1.730043
Cl2	C21	1.727220
O3	C9	1.428039
O3	C8	1.397363
O4	C10	1.416312
O4	C8	1.398204
N5	C12	1.438200
N5	N6	1.336031
N5	C20	1.334813
N6	C22	1.306454
N7	C22	1.347135
N7	C20	1.310333
C8	C12	1.534323
C8	C13	1.525567
C9	C10	1.521630
C9	C11	1.518001
C9	H23	1.098849
C10	H24	1.096748
C10	H25	1.087822
C11	C14	1.525673
C11	H27	1.094731
C11	H26	1.092485
C12	H28	1.089937
C12	H29	1.086968
C13	C15	1.394194
C13	C16	1.391256
C14	C17	1.522334
C14	H30	1.093751
C14	H31	1.092160
C15	C18	1.386560
C16	C19	1.384846
C16	H32	1.080521
C17	H33	1.091695
C17	H34	1.090559
C17	H35	1.090415
C18	C21	1.383706
C18	H36	1.080971
C19	C21	1.382985
C19	H37	1.080785
C20	H38	1.077830
C22	H39	1.078599

Solvation input


CPCM Dielectric	-0.02768440Eh
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	-1817.03365355	Eh
Nuclear Repulsion	2166.77874301	Eh
Electronic Energy	-3983.81239656	Eh
One Electron Energy	-6799.01723041	Eh
Two Electron Energy	2815.20483385	Eh
Potential Energy	-3628.96795934	Eh
Kinetic Energy	1811.93430579	Eh
Virial Ratio	2.00281431
Dispersion correction	-0.021883704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.22364	26.53228	-0.69136
y	25.34560	-26.15768	-0.81208
z	-9.91975	8.20894	-1.71081
μ [Debye]			5.12432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03365355	Eh
Final Single Point Energy	-1817.05553725
CPCM Dielectric	-0.0276844	Eh
Nuclear Repulsion	2166.77874301	Eh
Dispersion correction	-0.021883704	Eh

Report data

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