difenoconazole_RR_CONF101_gas

Title:	difenoconazole_RR_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210263
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RR_CONF101_gas
Cl	1.669486	-1.087178	2.636553
Cl	-7.688229	0.090561	-1.875928
O	3.385668	-0.378840	0.353964
O	2.607285	0.941572	-1.291747
O	-2.720634	-1.954874	0.449185
N	3.732305	2.417149	0.826476
N	4.707485	2.132942	1.694738
N	5.461013	3.516035	0.097250
C	2.377973	0.527143	0.028372
C	4.317520	-0.468214	-0.711058
C	2.446039	1.783579	0.910692
C	3.489176	0.016399	-1.889945
C	1.011909	-0.135308	0.161158
C	4.832720	-1.882175	-0.833543
C	0.623524	-0.875032	1.277913
C	0.076725	0.003993	-0.858999
C	-0.631415	-1.454888	1.364507
C	-1.179895	-0.573481	-0.801322
C	-1.531306	-1.310511	0.320183
C	4.202527	3.239011	-0.125092
C	5.721368	2.814694	1.222317
C	-3.847742	-1.432530	-0.115898
C	-4.678195	-2.295672	-0.812338
C	-4.200218	-0.098812	0.043194
C	-5.867052	-1.829175	-1.349841
C	-5.382683	0.369746	-0.503539
C	-6.212119	-0.496475	-1.198556
H	5.156172	0.216540	-0.529364
H	2.264106	1.530898	1.952773
H	1.674731	2.486772	0.591813
H	4.074214	0.531087	-2.652078
H	2.940298	-0.809792	-2.360766
H	5.543465	-1.953206	-1.657718
H	4.018940	-2.583828	-1.018450
H	5.349036	-2.188626	0.074872
H	0.342211	0.574578	-1.737645
H	-0.910628	-2.025109	2.239806
H	-1.865753	-0.452383	-1.628903
H	3.598686	3.605481	-0.940151
H	6.683861	2.812157	1.709407
H	-4.397676	-3.333954	-0.926392
H	-3.561442	0.577046	0.596143
H	-6.518049	-2.501725	-1.890055
H	-5.661319	1.406746	-0.380367

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	1.727699
Cl2	C27	1.726947
O3	C10	1.417959
O3	C9	1.393652
O4	C12	1.411211
O4	C9	1.402515
O5	C22	1.364747
O5	C19	1.358803
N6	C11	1.436309
N6	C20	1.342404
N6	N7	1.336274
N7	C21	1.309934
N8	C21	1.351088
N8	C20	1.307656
C9	C11	1.536800
C9	C13	1.524009
C10	C12	1.520124
C10	C14	1.509874
C10	H28	1.097833
C11	H30	1.091366
C11	H29	1.087603
C12	H32	1.097967
C12	H31	1.089963
C13	C15	1.394696
C13	C16	1.390933
C14	H33	1.090627
C14	H34	1.090296
C14	H35	1.088904
C15	C17	1.385137
C16	C18	1.384159
C16	H36	1.080772
C17	C19	1.386096
C17	H37	1.081323
C18	C19	1.387255
C18	H38	1.081645
C20	H39	1.078539
C21	H40	1.078729
C22	C24	1.388652
C22	C23	1.385531
C23	C25	1.385608
C23	H41	1.081540
C24	C26	1.384445
C24	H42	1.081929
C25	C27	1.384936
C25	H43	1.080718
C26	C27	1.386128
C26	H44	1.080823

Total SCF energy

	Value	Units
Total Energy	-2044.66961956	Eh
Nuclear Repulsion	2694.23049696	Eh
Electronic Energy	-4738.90011651	Eh
One Electron Energy	-8158.57387571	Eh
Two Electron Energy	3419.67375920	Eh
Potential Energy	-4083.38977978	Eh
Kinetic Energy	2038.72016022	Eh
Virial Ratio	2.00291823
Dispersion correction	-0.024170602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.79790	-26.45584	-0.65794
y	-0.74787	0.11013	-0.63774
z	-9.06462	8.10102	-0.96360
μ [Debye]			3.37984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66961956	Eh
Final Single Point Energy	-2044.69379016
Nuclear Repulsion	2694.23049696	Eh
Dispersion correction	-0.024170602	Eh

Report data

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