propiconazole_RS_CONF221_gas

Title:	propiconazole_RS_CONF221_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207046
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_RS_CONF221_gas
Cl	1.174882	-0.379099	-2.450605
Cl	5.691675	-0.542120	0.365176
O	-0.974674	-0.537933	-0.410493
O	-0.733937	0.567425	1.530169
N	-1.962805	2.136679	-0.420558
N	-2.830641	1.740134	-1.356020
N	-3.908033	2.747597	0.334416
C	-0.266339	0.480808	0.208313
C	-1.506011	-1.391832	0.584054
C	-1.720381	-0.424058	1.740338
C	-2.764138	-2.055365	0.068119
C	-0.566288	1.812318	-0.499214
C	1.236246	0.209773	0.220513
C	-3.406433	-2.969728	1.105137
C	1.945341	-0.174391	-0.917404
C	1.960214	0.363322	1.399088
C	-4.641317	-3.676115	0.566077
C	3.312276	-0.407543	-0.877828
C	3.324151	0.138078	1.462332
C	-2.625071	2.729687	0.585179
C	3.993347	-0.250725	0.315672
C	-3.980526	2.129668	-0.865075
H	-0.764158	-2.155874	0.861111
H	-2.723238	0.019853	1.711537
H	-1.569703	-0.880937	2.719595
H	-2.520123	-2.631565	-0.828260
H	-3.468658	-1.277835	-0.242231
H	-0.282060	1.770771	-1.548084
H	0.010765	2.605250	-0.021710
H	-3.683390	-2.393358	1.993510
H	-2.678129	-3.713649	1.441794
H	1.441968	0.662510	2.298353
H	-4.396144	-4.298015	-0.295938
H	-5.092573	-4.320334	1.320136
H	-5.398997	-2.958890	0.248367
H	3.835629	-0.709568	-1.773731
H	3.857002	0.262100	2.394352
H	-2.134879	3.129490	1.459015
H	-4.907207	1.970505	-1.393990

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	1.728068
Cl2	C21	1.723856
O3	C9	1.414421
O3	C8	1.386540
O4	C10	1.414313
O4	C8	1.404797
N5	C12	1.435847
N5	C20	1.342297
N5	N6	1.336217
N6	C22	1.309580
N7	C22	1.351248
N7	C20	1.307362
C8	C12	1.537362
C8	C13	1.526883
C9	C10	1.523002
C9	C11	1.513059
C9	H23	1.100394
C10	H24	1.097091
C10	H25	1.091048
C11	C14	1.524470
C11	H27	1.094175
C11	H26	1.093181
C12	H29	1.090753
C12	H28	1.087493
C13	C15	1.394723
C13	C16	1.391670
C14	C17	1.521350
C14	H30	1.094584
C14	H31	1.094159
C15	C18	1.387241
C16	C19	1.383856
C16	H32	1.080171
C17	H33	1.090843
C17	H35	1.090610
C17	H34	1.089612
C18	C21	1.383073
C18	H36	1.080629
C19	C21	1.383409
C19	H37	1.080728
C20	H38	1.078759
C22	H39	1.078806

Total SCF energy

	Value	Units
Total Energy	-1817.01878729	Eh
Nuclear Repulsion	2153.01557371	Eh
Electronic Energy	-3970.03436100	Eh
One Electron Energy	-6771.24752025	Eh
Two Electron Energy	2801.21315924	Eh
Potential Energy	-3628.94065123	Eh
Kinetic Energy	1811.92186394	Eh
Virial Ratio	2.00281299
Dispersion correction	-0.021524476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.68427	38.15365	0.46938
y	-12.86729	12.26748	-0.59981
z	12.69076	-11.78826	0.90250
μ [Debye]			3.00167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01878729	Eh
Final Single Point Energy	-1817.04031177
Nuclear Repulsion	2153.01557371	Eh
Dispersion correction	-0.021524476	Eh

Report data

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