propiconazole_RR_CONF54_gas

Title:	propiconazole_RR_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434876
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF54_gas
Cl	2.149835	-0.732983	-1.801176
Cl	0.172393	-5.343802	-0.014088
O	-0.945578	1.148914	0.894624
O	0.130484	1.241837	-1.076574
N	1.560822	2.612297	0.895462
N	0.955882	3.429577	1.762693
N	1.958436	4.611177	0.139837
C	0.180740	0.696011	0.208722
C	-1.846145	1.763364	-0.014136
C	-0.908800	2.197637	-1.133809
C	-2.946893	0.818260	-0.471891
C	1.427076	1.185839	0.970741
C	0.206421	-0.826153	0.123968
C	-3.870457	0.353550	0.646633
C	1.037191	-1.531885	-0.745072
C	-0.604872	-1.571363	0.973193
C	-4.902408	-0.652407	0.158697
C	1.028448	-2.918124	-0.793605
C	-0.628063	-2.954635	0.947097
C	2.146747	3.334489	-0.071976
C	0.188101	-3.621407	0.050744
C	1.223170	4.615142	1.273256
H	-2.281662	2.623763	0.501308
H	-1.368812	2.151402	-2.122257
H	-0.526708	3.211919	-0.976800
H	-2.505054	-0.045825	-0.979965
H	-3.542960	1.340016	-1.228365
H	2.325067	0.732585	0.552135
H	1.357767	0.893773	2.017702
H	-4.375657	1.220370	1.082821
H	-3.286243	-0.089466	1.455720
H	-1.241924	-1.053243	1.675053
H	-5.567391	-0.965172	0.963604
H	-5.522278	-0.234185	-0.635948
H	-4.420630	-1.547431	-0.238507
H	1.674054	-3.439757	-1.485576
H	-1.274396	-3.504586	1.616291
H	2.688612	2.889046	-0.891887
H	0.885678	5.518781	1.756419

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	1.729618
Cl2	C21	1.723686
O3	C9	1.419301
O3	C8	1.394337
O4	C8	1.397296
O4	C10	1.413132
N5	C12	1.434691
N5	N6	1.336409
N5	C20	1.341941
N6	C22	1.310174
N7	C20	1.307768
N7	C22	1.351026
C8	C13	1.524738
C8	C12	1.540765
C9	H23	1.093455
C9	C11	1.521318
C9	C10	1.523442
C10	H25	1.095178
C10	H24	1.091228
C11	H26	1.095447
C11	H27	1.095344
C11	C14	1.523162
C12	H29	1.089144
C12	H28	1.089522
C13	C15	1.394083
C13	C16	1.390941
C14	H30	1.094013
C14	C17	1.521497
C14	H31	1.091875
C15	C18	1.387116
C16	H32	1.080227
C16	C19	1.383712
C17	H33	1.089908
C17	H35	1.091306
C17	H34	1.091150
C18	H36	1.080616
C18	C21	1.383371
C19	H37	1.080747
C19	C21	1.383531
C20	H38	1.079023
C22	H39	1.078847

Total SCF energy

	Value	Units
Total Energy	-1817.01741637	Eh
Nuclear Repulsion	2182.13268046	Eh
Electronic Energy	-3999.15009683	Eh
One Electron Energy	-6829.29686948	Eh
Two Electron Energy	2830.14677265	Eh
Potential Energy	-3628.93764660	Eh
Kinetic Energy	1811.92023023	Eh
Virial Ratio	2.00281314
Dispersion correction	-0.022797221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.63053	27.75685	-0.87368
y	17.64515	-18.28114	-0.63599
z	5.30202	-5.38733	-0.08531
μ [Debye]			2.75535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01741637	Eh
Final Single Point Energy	-1817.04021359
Nuclear Repulsion	2182.13268046	Eh
Dispersion correction	-0.022797221	Eh

Report data

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