difenoconazole_RR_CONF60_gas

Title:	difenoconazole_RR_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210224
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_CONF60_gas
Cl	0.227440	1.398361	-1.611595
Cl	-7.661126	-0.156604	-0.631672
O	3.553653	-0.430386	0.842749
O	2.994396	0.567830	-1.092190
O	-2.375573	-2.459855	0.379770
N	3.694408	2.366346	1.066168
N	4.002741	3.308048	0.169676
N	5.732196	2.948266	1.552537
C	2.567761	0.344175	0.216167
C	4.477523	-0.896981	-0.131833
C	2.446826	1.656067	1.012150
C	4.339759	0.164739	-1.215381
C	1.223780	-0.373587	0.214493
C	4.148366	-2.301435	-0.602974
C	0.137923	0.028640	-0.560765
C	1.029742	-1.470137	1.049893
C	-1.076159	-0.641602	-0.525098
C	-0.173479	-2.147064	1.113504
C	-1.230531	-1.732148	0.318124
C	4.741194	2.160370	1.880453
C	5.229149	3.629686	0.500297
C	-3.582377	-1.870833	0.132778
C	-3.964538	-0.691091	0.758227
C	-4.455481	-2.522646	-0.723017
C	-5.220949	-0.161793	0.517854
C	-5.717535	-1.999257	-0.954150
C	-6.093307	-0.817599	-0.337266
H	5.468059	-0.876691	0.328596
H	2.121760	1.426455	2.028257
H	1.706445	2.311826	0.559428
H	5.026120	1.003861	-1.059636
H	4.495638	-0.226227	-2.222164
H	4.923045	-2.659479	-1.282540
H	3.194443	-2.338621	-1.130664
H	4.100813	-2.994836	0.236539
H	1.846348	-1.804032	1.673634
H	-1.885480	-0.307726	-1.160225
H	-0.294867	-2.996385	1.771988
H	4.729612	1.442165	2.685015
H	5.780231	4.389063	-0.031961
H	-3.289913	-0.182912	1.434934
H	-4.150087	-3.443224	-1.201906
H	-5.521921	0.756614	1.002016
H	-6.401595	-2.508010	-1.618639

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	1.728697
Cl2	C27	1.726744
O3	C10	1.421639
O3	C9	1.401618
O4	C12	1.409844
O4	C9	1.394216
O5	C22	1.365404
O5	C19	1.358116
N6	C11	1.436619
N6	C20	1.342105
N6	N7	1.336252
N7	C21	1.310282
N8	C21	1.350777
N8	C20	1.307820
C9	C11	1.539245
C9	C13	1.523637
C10	C12	1.523255
C10	C14	1.517501
C10	H28	1.092505
C11	H29	1.091267
C11	H30	1.087723
C12	H31	1.095205
C12	H32	1.091222
C13	C15	1.393520
C13	C16	1.392108
C14	H33	1.090932
C14	H34	1.090783
C14	H35	1.089885
C15	C17	1.387260
C16	C18	1.382034
C16	H36	1.080455
C17	C19	1.387135
C17	H37	1.081601
C18	C19	1.386414
C18	H38	1.081519
C20	H39	1.078551
C21	H40	1.078723
C22	C23	1.388893
C22	C24	1.385480
C23	C25	1.384379
C23	H41	1.082265
C24	C26	1.385691
C24	H42	1.081695
C25	C27	1.386478
C25	H43	1.080957
C26	C27	1.384943
C26	H44	1.080885

Total SCF energy

	Value	Units
Total Energy	-2044.66790539	Eh
Nuclear Repulsion	2714.45670231	Eh
Electronic Energy	-4759.12460770	Eh
One Electron Energy	-8199.06108130	Eh
Two Electron Energy	3439.93647360	Eh
Potential Energy	-4083.38172497	Eh
Kinetic Energy	2038.71381957	Eh
Virial Ratio	2.00292051
Dispersion correction	-0.024922833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.63549	-30.73512	-0.09963
y	-10.19497	8.72725	-1.46772
z	5.05975	-4.80082	0.25893
μ [Debye]			3.79672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66790539	Eh
Final Single Point Energy	-2044.69282823
Nuclear Repulsion	2714.45670231	Eh
Dispersion correction	-0.024922833	Eh

Report data

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