propiconazole_RR_CONF174_water

Title:	propiconazole_RR_CONF174_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207167
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_CONF174_water
Cl	1.745751	-0.729311	-1.984563
Cl	0.262323	-5.351925	0.205519
O	-0.869521	1.122666	1.193833
O	-0.172529	1.210901	-0.940573
N	1.637054	2.610709	0.706999
N	1.166831	3.471347	1.614273
N	1.963640	4.570671	-0.174316
C	0.131420	0.687838	0.319305
C	-1.818731	1.948112	0.520709
C	-1.117220	2.258537	-0.795558
C	-3.180651	1.287304	0.384233
C	1.495073	1.185850	0.836708
C	0.176861	-0.833395	0.257606
C	-3.253940	0.019651	-0.457610
C	0.860706	-1.535941	-0.732758
C	-0.449241	-1.580361	1.250784
C	-4.684242	-0.484207	-0.584925
C	0.888907	-2.922581	-0.759046
C	-0.431586	-2.964520	1.253384
C	2.093688	3.279074	-0.352756
C	0.234053	-3.624914	0.236386
C	1.388324	4.626307	1.042169
H	-1.938151	2.858015	1.112826
H	-1.789075	2.242503	-1.654247
H	-0.629325	3.237759	-0.775127
H	-3.847035	2.044258	-0.042536
H	-3.570591	1.081940	1.385847
H	2.309489	0.722620	0.283113
H	1.615461	0.908275	1.882674
H	-2.640000	-0.764004	-0.010796
H	-2.847681	0.195992	-1.457197
H	-0.976643	-1.073807	2.045921
H	-4.730762	-1.405566	-1.166374
H	-5.120449	-0.691910	0.394032
H	-5.322979	0.249836	-1.079536
H	1.417216	-3.441671	-1.546318
H	-0.934186	-3.511781	2.038129
H	2.518964	2.789775	-1.214584
H	1.133850	5.554000	1.530085

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	1.732331
Cl2	C21	1.727518
O3	C9	1.426694
O3	C8	1.398484
O4	C10	1.418101
O4	C8	1.397595
N5	C12	1.437778
N5	N6	1.336022
N5	C20	1.333532
N6	C22	1.307782
N7	C22	1.346818
N7	C20	1.310334
C8	C12	1.541192
C8	C13	1.523162
C9	C10	1.523496
C9	C11	1.519908
C9	H23	1.092148
C10	H25	1.094228
C10	H24	1.090410
C11	C14	1.523488
C11	H26	1.095070
C11	H27	1.094284
C12	H29	1.088846
C12	H28	1.088266
C13	C15	1.393569
C13	C16	1.391533
C14	C17	1.521790
C14	H31	1.093305
C14	H30	1.091183
C15	C18	1.387176
C16	C19	1.384274
C16	H32	1.080274
C17	H34	1.091684
C17	H35	1.091533
C17	H33	1.090481
C18	C21	1.383109
C18	H36	1.080908
C19	C21	1.383286
C19	H37	1.080706
C20	H38	1.078434
C22	H39	1.078626

Solvation input


CPCM Dielectric	-0.02595955Eh
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	-1817.03213492	Eh
Nuclear Repulsion	2193.55839299	Eh
Electronic Energy	-4010.59052791	Eh
One Electron Energy	-6852.41081743	Eh
Two Electron Energy	2841.82028952	Eh
Potential Energy	-3628.96058698	Eh
Kinetic Energy	1811.92845205	Eh
Virial Ratio	2.00281671
Dispersion correction	-0.023278155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.61136	25.71251	-0.89886
y	18.64150	-19.29994	-0.65844
z	3.95099	-3.80684	0.14415
μ [Debye]			2.85572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03213492	Eh
Final Single Point Energy	-1817.05541308
CPCM Dielectric	-0.02595955	Eh
Nuclear Repulsion	2193.55839299	Eh
Dispersion correction	-0.023278155	Eh

Report data

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