propiconazole_RR_CONF5_gas

Title:	propiconazole_RR_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207369
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_CONF5_gas
Cl	-0.828660	-0.857517	2.238979
Cl	2.206586	-4.088359	-0.709853
O	-1.874986	1.168341	0.335149
O	-0.588039	1.911529	-1.315922
N	1.606734	2.225577	0.578208
N	2.501269	1.440499	1.186131
N	3.486197	2.645044	-0.428046
C	-0.549731	1.256898	-0.080495
C	-2.704438	1.077507	-0.814801
C	-1.761759	1.474213	-1.965884
C	-3.305226	-0.306336	-0.990917
C	0.209918	2.149320	0.905824
C	0.115986	-0.111887	-0.216803
C	-4.186173	-0.776163	0.162439
C	0.036922	-1.100215	0.761770
C	0.897647	-0.386427	-1.334158
C	-5.417422	0.088118	0.399996
C	0.670910	-2.323889	0.614242
C	1.545955	-1.597034	-1.502815
C	2.211045	2.932626	-0.389224
C	1.419043	-2.565870	-0.523875
C	3.611908	1.726609	0.553801
H	-3.500186	1.818530	-0.693181
H	-1.557922	0.620426	-2.624042
H	-2.146692	2.292501	-2.574766
H	-2.497658	-1.027311	-1.152279
H	-3.893804	-0.293933	-1.916049
H	0.125379	1.755642	1.916007
H	-0.230234	3.147580	0.886613
H	-3.589141	-0.831574	1.074694
H	-4.503339	-1.799880	-0.051852
H	1.013801	0.371186	-2.096387
H	-6.055785	-0.346122	1.169196
H	-5.157138	1.093353	0.734352
H	-6.019048	0.185306	-0.506411
H	0.587874	-3.074321	1.387281
H	2.146870	-1.778440	-2.382436
H	1.688661	3.631648	-1.023363
H	4.549147	1.259635	0.812335

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	1.729243
Cl2	C21	1.724176
O3	C9	1.420784
O3	C8	1.391727
O4	C10	1.411139
O4	C8	1.398674
N5	C12	1.436747
N5	C20	1.342026
N5	N6	1.336455
N6	C22	1.309664
N7	C22	1.350315
N7	C20	1.307755
C8	C12	1.531767
C8	C13	1.528179
C9	C10	1.539809
C9	C11	1.518876
C9	H23	1.094130
C10	H24	1.097121
C10	H25	1.090186
C11	C14	1.525462
C11	H27	1.096561
C11	H26	1.094536
C12	H29	1.091158
C12	H28	1.087474
C13	C15	1.393072
C13	C16	1.390988
C14	C17	1.522954
C14	H31	1.092937
C14	H30	1.091662
C15	C18	1.386032
C16	C19	1.383589
C16	H32	1.080954
C17	H35	1.092233
C17	H34	1.090889
C17	H33	1.089835
C18	C21	1.383318
C18	H36	1.080570
C19	C21	1.383139
C19	H37	1.080620
C20	H38	1.078726
C22	H39	1.078574

Total SCF energy

	Value	Units
Total Energy	-1817.01723529	Eh
Nuclear Repulsion	2224.86285124	Eh
Electronic Energy	-4041.88008654	Eh
One Electron Energy	-6915.10543552	Eh
Two Electron Energy	2873.22534899	Eh
Potential Energy	-3628.93440073	Eh
Kinetic Energy	1811.91716544	Eh
Virial Ratio	2.00281474
Dispersion correction	-0.023843769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.08805	27.47322	-1.61482
y	13.78023	-13.56359	0.21664
z	-8.54954	7.81283	-0.73670
μ [Debye]			4.54500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01723529	Eh
Final Single Point Energy	-1817.04107906
Nuclear Repulsion	2224.86285124	Eh
Dispersion correction	-0.023843769	Eh

Report data

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