difenoconazole_RR_CONF105_gas

Title:	difenoconazole_RR_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465292
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
difenoconazole_RR_CONF105_gas
Cl	-2.067211	-1.247597	-2.982210
Cl	6.639370	1.025274	2.564794
O	-3.402613	-2.133664	-0.453141
O	-3.161837	-0.892365	1.373982
O	2.396731	0.249645	-1.393255
N	-3.666713	1.460523	-0.082192
N	-3.035048	2.351941	-0.857125
N	-3.322144	3.143060	1.149722
C	-2.992951	-0.890573	-0.016312
C	-3.077605	-3.088303	0.555888
C	-3.989506	0.131757	-0.582533
C	-2.910356	-2.219985	1.819355
C	-1.554615	-0.557757	-0.390903
C	-1.847903	-3.898952	0.206709
C	-1.057734	-0.705252	-1.688972
C	-0.667102	-0.087303	0.570491
C	0.260150	-0.432777	-1.998195
C	0.658626	0.196555	0.288231
C	1.130061	0.010077	-1.006061
C	-3.841983	1.917913	1.136027
C	-2.830387	3.377120	-0.099129
C	3.374778	0.423684	-0.441850
C	3.963285	1.669232	-0.312902
C	3.792759	-0.643615	0.338546
C	4.980368	1.854594	0.610985
C	4.801600	-0.456552	1.268124
C	5.387927	0.793834	1.404636
H	-3.941658	-3.750141	0.644511
H	-5.003350	-0.125149	-0.276028
H	-3.945779	0.180969	-1.667330
H	-3.629069	-2.460779	2.602534
H	-1.901337	-2.304424	2.234644
H	-0.958502	-3.273967	0.122528
H	-1.985818	-4.427628	-0.735223
H	-1.663203	-4.645975	0.980121
H	-1.008221	0.046050	1.588364
H	0.624501	-0.568166	-3.007620
H	1.311068	0.545923	1.076388
H	-4.309884	1.401949	1.957733
H	-2.345232	4.289891	-0.402377
H	3.642635	2.488158	-0.943170
H	3.345126	-1.621723	0.217028
H	5.453348	2.821477	0.710855
H	5.138082	-1.283586	1.877679
H	-3.307021	3.772584	1.939930

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.727902
Cl2	C27	1.722104
O3	C10	1.426571
O3	C9	1.379825
O4	C12	1.422735
O4	C9	1.400515
O5	C22	1.375513
O5	C19	1.346018
N6	C20	1.313005
N6	N7	1.339458
N6	C11	1.456075
N7	C21	1.291292
N8	H45	1.010425
N8	C20	1.330942
N8	C21	1.362438
C9	C11	1.535867
C9	C13	1.523120
C10	C12	1.542173
C10	H28	1.092003
C10	C14	1.513686
C11	H29	1.089874
C11	H30	1.086793
C12	H32	1.094401
C12	H31	1.089908
C13	C15	1.397723
C13	C16	1.390426
C14	H35	1.091020
C14	H34	1.088924
C14	H33	1.090287
C15	C17	1.380826
C16	H36	1.081763
C16	C18	1.384847
C17	C19	1.391831
C17	H37	1.081675
C18	H38	1.081171
C18	C19	1.390042
C20	H39	1.077196
C21	H40	1.077258
C22	C23	1.383603
C22	C24	1.386670
C23	C25	1.386501
C23	H41	1.081986
C24	C26	1.384510
C24	H42	1.082514
C25	H43	1.080993
C25	C27	1.386073
C26	H44	1.081093
C26	C27	1.387761

Total SCF energy

	Value	Units
Total Energy	-2045.04768391	Eh
Nuclear Repulsion	2795.84827984	Eh
Electronic Energy	-4840.89596375	Eh
One Electron Energy	-8338.94740711	Eh
Two Electron Energy	3498.05144336	Eh
Potential Energy	-4084.13157302	Eh
Kinetic Energy	2039.08388911	Eh
Virial Ratio	2.00292474

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.26126	14.18349	-5.07777
y	-8.23708	11.05355	2.81647
z	8.58917	-6.40540	2.18377
μ [Debye]			15.76841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04768391	Eh
Dispersion correction	-0.0262172	Eh
Final Single Point Energy	-2045.07390112	Eh
Nuclear Repulsion	2795.84827984	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License