propiconazole_RS_CONF23_gas

Title:	propiconazole_RS_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207044
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_CONF23_gas
Cl	1.592619	2.060527	1.924510
Cl	4.615562	-0.361642	-1.729897
O	-1.586928	-0.837368	0.592723
O	-0.746122	0.298851	2.298421
N	-1.550125	1.573979	-1.017537
N	-0.655640	2.269344	-1.726457
N	-2.032086	1.143672	-3.091979
C	-0.786499	0.263603	0.909166
C	-1.378215	-1.829658	1.590334
C	-0.692236	-1.042743	2.725490
C	-2.702194	-2.459022	1.974395
C	-1.488170	1.531188	0.417225
C	0.599108	0.111879	0.284838
C	-3.404070	-3.167861	0.822871
C	1.699867	0.871682	0.674580
C	0.780878	-0.778585	-0.768430
C	-4.697843	-3.840718	1.257456
C	2.935830	0.727102	0.063385
C	2.001938	-0.936396	-1.399218
C	-2.360169	0.901354	-1.849690
C	3.078474	-0.181238	-0.969982
C	-0.982858	1.983933	-2.961873
H	-0.703888	-2.604039	1.202128
H	-1.219815	-1.123123	3.677518
H	0.341346	-1.372334	2.874130
H	-3.355432	-1.690131	2.400653
H	-2.509258	-3.178476	2.777424
H	-0.951581	2.415517	0.753539
H	-2.496439	1.559921	0.833199
H	-2.729921	-3.915075	0.392986
H	-3.612774	-2.452815	0.024261
H	-0.060597	-1.361034	-1.116316
H	-4.517538	-4.589957	2.030056
H	-5.406079	-3.116195	1.662302
H	-5.184338	-4.342386	0.421269
H	3.774327	1.326100	0.388470
H	2.110150	-1.633913	-2.217445
H	-3.159540	0.263226	-1.507317
H	-0.449709	2.400489	-3.801781

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	1.728346
Cl2	C21	1.724139
O3	C9	1.422473
O3	C8	1.397483
O4	C10	1.408959
O4	C8	1.390289
N5	C12	1.436736
N5	C20	1.342041
N5	N6	1.336489
N6	C22	1.309498
N7	C22	1.350498
N7	C20	1.307531
C8	C12	1.530072
C8	C13	1.527322
C9	C10	1.542200
C9	C11	1.515428
C9	H23	1.097764
C10	H25	1.094996
C10	H24	1.091402
C11	C14	1.523512
C11	H27	1.095305
C11	H26	1.095267
C12	H29	1.091085
C12	H28	1.087691
C13	C15	1.393151
C13	C16	1.391165
C14	C17	1.521660
C14	H30	1.094352
C14	H31	1.092074
C15	C18	1.386386
C16	C19	1.383396
C16	H32	1.080903
C17	H33	1.091229
C17	H34	1.091069
C17	H35	1.089751
C18	C21	1.383212
C18	H36	1.080535
C19	C21	1.383270
C19	H37	1.080618
C20	H38	1.078620
C22	H39	1.078523

Total SCF energy

	Value	Units
Total Energy	-1817.01869320	Eh
Nuclear Repulsion	2187.83791884	Eh
Electronic Energy	-4004.85661204	Eh
One Electron Energy	-6840.95258372	Eh
Two Electron Energy	2836.09597168	Eh
Potential Energy	-3628.94264203	Eh
Kinetic Energy	1811.92394882	Eh
Virial Ratio	2.00281179
Dispersion correction	-0.022337827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.82234	36.23138	-0.59096
y	-24.36878	23.17159	-1.19719
z	9.27155	-8.04487	1.22668
μ [Debye]			4.60847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0186932	Eh
Final Single Point Energy	-1817.04103103
Nuclear Repulsion	2187.83791884	Eh
Dispersion correction	-0.022337827	Eh

Report data

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