propiconazole_RR_CONF140_gas

Title:	propiconazole_RR_CONF140_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434916
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_CONF140_gas
Cl	2.163983	-0.782006	-1.907912
Cl	0.578152	-5.423585	0.166761
O	-0.824345	1.013159	0.958152
O	0.092433	1.154578	-1.072810
N	1.482695	2.653251	0.869911
N	2.075634	3.402352	-0.063573
N	0.941904	4.696791	1.374121
C	0.282495	0.619558	0.192080
C	-1.869095	1.451331	0.094456
C	-1.295550	1.167152	-1.294036
C	-3.170693	0.733763	0.390311
C	1.542186	1.219948	0.824205
C	0.379587	-0.907037	0.160900
C	-4.315243	1.226420	-0.488692
C	1.184795	-1.599396	-0.743343
C	-0.340033	-1.664623	1.080226
C	-5.629894	0.530141	-0.170549
C	1.247567	-2.985612	-0.746256
C	-0.290467	-3.047390	1.099384
C	0.803884	3.442719	1.716972
C	0.504229	-3.701531	0.174715
C	1.727291	4.616878	0.278144
H	-1.999768	2.530557	0.241603
H	-1.649439	0.200738	-1.680560
H	-1.524412	1.938629	-2.027814
H	-3.432803	0.879870	1.442057
H	-3.032059	-0.343099	0.248265
H	2.428614	0.941949	0.258559
H	1.649184	0.823846	1.835165
H	-4.071330	1.068447	-1.543843
H	-4.433018	2.306947	-0.364860
H	-0.964162	-1.157918	1.802122
H	-5.550363	-0.548612	-0.311983
H	-5.929670	0.704386	0.863783
H	-6.435239	0.887647	-0.811467
H	1.873073	-3.496970	-1.463907
H	-0.865358	-3.606336	1.823996
H	0.242757	3.063905	2.556264
H	2.056296	5.480454	-0.278061

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	1.727182
Cl2	C21	1.723658
O3	C9	1.424594
O3	C8	1.402456
O4	C8	1.386476
O4	C10	1.405559
N5	C12	1.435265
N5	C20	1.342221
N5	N6	1.335710
N6	C22	1.308888
N7	C20	1.307399
N7	C22	1.350698
C8	C13	1.529997
C8	C12	1.531950
C9	H23	1.097022
C9	C10	1.528928
C9	C11	1.515451
C10	H25	1.089029
C10	H24	1.099361
C11	H26	1.093718
C11	H27	1.095001
C11	C14	1.524910
C12	H28	1.087655
C12	H29	1.091048
C13	C15	1.394767
C13	C16	1.391743
C14	H31	1.093958
C14	H30	1.094437
C14	C17	1.521291
C15	C18	1.387640
C16	C19	1.383788
C16	H32	1.080472
C17	H33	1.090888
C17	H34	1.090903
C17	H35	1.089572
C18	H36	1.080633
C18	C21	1.383213
C19	C21	1.383638
C19	H37	1.080733
C20	H38	1.078320
C22	H39	1.078597

Total SCF energy

	Value	Units
Total Energy	-1817.01822046	Eh
Nuclear Repulsion	2151.47009917	Eh
Electronic Energy	-3968.48831963	Eh
One Electron Energy	-6767.98507627	Eh
Two Electron Energy	2799.49675664	Eh
Potential Energy	-3628.94559853	Eh
Kinetic Energy	1811.92737807	Eh
Virial Ratio	2.00280963
Dispersion correction	-0.021394713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.56930	32.28363	-1.28567
y	19.75075	-20.71814	-0.96739
z	4.75947	-4.51294	0.24653
μ [Debye]			4.13742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01822046	Eh
Final Single Point Energy	-1817.03961517
Nuclear Repulsion	2151.47009917	Eh
Dispersion correction	-0.021394713	Eh

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