propiconazole_RS_CONF117_gas

Title:	propiconazole_RS_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207079
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_CONF117_gas
Cl	0.885682	-0.999279	-2.167875
Cl	5.699255	-0.446446	0.045186
O	-0.999824	-0.699773	0.053903
O	-0.622711	0.767021	1.696562
N	-2.076952	1.899381	-0.446703
N	-2.922418	1.442057	-1.374965
N	-4.041918	2.536325	0.230464
C	-0.273908	0.438781	0.385303
C	-1.557401	-1.287503	1.220941
C	-0.958256	-0.441672	2.346058
C	-3.076124	-1.250312	1.171135
C	-0.670774	1.618638	-0.511193
C	1.230330	0.190384	0.268889
C	-3.682820	-1.882745	-0.077332
C	1.818154	-0.445456	-0.823986
C	2.078951	0.644205	1.273971
C	-3.354956	-3.360122	-0.246334
C	3.189298	-0.644084	-0.896131
C	3.449258	0.457136	1.224526
C	-2.763687	2.547351	0.507039
C	3.996242	-0.195683	0.134132
C	-4.085850	1.847073	-0.930170
H	-1.207159	-2.322307	1.287822
H	-1.666746	-0.220995	3.144948
H	-0.071051	-0.913673	2.784088
H	-3.418195	-0.214429	1.257810
H	-3.447027	-1.771175	2.061405
H	-0.421600	1.406542	-1.548429
H	-0.107777	2.501194	-0.203213
H	-3.359772	-1.324681	-0.957078
H	-4.766822	-1.757929	-0.022322
H	1.655847	1.158596	2.125580
H	-2.293645	-3.525028	-0.434971
H	-3.629462	-3.936834	0.639370
H	-3.896298	-3.784467	-1.091794
H	3.618974	-1.143567	-1.752695
H	4.081271	0.816125	2.024305
H	-2.296493	3.006401	1.363703
H	-5.000534	1.642865	-1.464097

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	1.726923
Cl2	C21	1.723672
O3	C9	1.420668
O3	C8	1.390354
O4	C10	1.412577
O4	C8	1.395996
N5	C12	1.435379
N5	C20	1.342048
N5	N6	1.336274
N6	C22	1.309754
N7	C22	1.350581
N7	C20	1.307857
C8	C12	1.534037
C8	C13	1.529047
C9	C10	1.529802
C9	C11	1.519995
C9	H23	1.094514
C10	H25	1.096261
C10	H24	1.090358
C11	C14	1.525359
C11	H27	1.096106
C11	H26	1.094339
C12	H29	1.091202
C12	H28	1.087626
C13	C15	1.394348
C13	C16	1.391510
C14	C17	1.522728
C14	H31	1.092550
C14	H30	1.090756
C15	C18	1.387333
C16	C19	1.383901
C16	H32	1.081135
C17	H34	1.091981
C17	H33	1.090486
C17	H35	1.089919
C18	C21	1.383352
C18	H36	1.080651
C19	C21	1.383591
C19	H37	1.080722
C20	H38	1.078365
C22	H39	1.078622

Total SCF energy

	Value	Units
Total Energy	-1817.01818626	Eh
Nuclear Repulsion	2191.04104834	Eh
Electronic Energy	-4008.05923460	Eh
One Electron Energy	-6847.38602889	Eh
Two Electron Energy	2839.32679429	Eh
Potential Energy	-3628.93647000	Eh
Kinetic Energy	1811.91828374	Eh
Virial Ratio	2.00281464
Dispersion correction	-0.023301850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.45612	34.20761	0.75149
y	-7.78691	7.51256	-0.27435
z	11.49667	-10.46851	1.02816
μ [Debye]			3.31129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01818626	Eh
Final Single Point Energy	-1817.04148811
Nuclear Repulsion	2191.04104834	Eh
Dispersion correction	-0.023301850	Eh

Report data

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