difenoconazole_RS_CONF144_gas

Title:	difenoconazole_RS_CONF144_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438407
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RS_CONF144_gas
Cl	2.136683	0.981065	3.099454
Cl	-6.503572	1.024821	-2.939672
O	3.393816	0.020602	-1.122538
O	3.887495	1.139698	0.731879
O	-2.444799	0.435990	1.237027
N	2.852869	-2.353106	0.699766
N	2.819102	-3.006902	-0.464227
N	1.278653	-3.831823	0.943127
C	3.145227	0.059911	0.245167
C	3.497321	1.364454	-1.559900
C	3.700662	-1.212601	0.899863
C	4.015749	2.087346	-0.304828
C	1.650202	0.212004	0.519054
C	4.411389	1.441340	-2.759782
C	1.121492	0.611370	1.744753
C	0.738075	-0.146151	-0.469075
C	-0.243652	0.700535	1.958453
C	-0.630641	-0.077170	-0.281142
C	-1.122109	0.360146	0.940620
C	1.918681	-2.851523	1.524166
C	1.865918	-3.885216	-0.271240
C	-3.357206	0.572855	0.228896
C	-3.307044	1.650582	-0.645079
C	-4.373766	-0.362701	0.130193
C	-4.276077	1.787615	-1.623956
C	-5.350450	-0.220662	-0.843250
C	-5.294022	0.850490	-1.719529
H	2.503581	1.747446	-1.827938
H	3.797025	-1.043736	1.971562
H	4.689416	-1.424123	0.493974
H	5.068600	2.369321	-0.395399
H	3.436491	2.989213	-0.087775
H	5.407541	1.070386	-2.517252
H	4.019949	0.855526	-3.590590
H	4.504081	2.474159	-3.097058
H	1.113161	-0.510979	-1.415203
H	-0.628609	1.022086	2.916487
H	-1.297136	-0.379552	-1.077233
H	1.750476	-2.472301	2.520961
H	1.588079	-4.597498	-1.032281
H	-2.517661	2.386485	-0.561695
H	-4.404584	-1.197541	0.817492
H	-4.243095	2.625814	-2.305879
H	-6.147366	-0.946838	-0.921568

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	1.732773
Cl2	C27	1.726891
O3	C9	1.390668
O3	C10	1.417017
O4	C12	1.410407
O4	C9	1.397780
O5	C22	1.366582
O5	C19	1.357615
N6	C11	1.435111
N6	C20	1.341925
N6	N7	1.335466
N7	C21	1.310435
N8	C20	1.306993
N8	C21	1.349970
C9	C13	1.527497
C9	C11	1.535064
C10	C14	1.510347
C10	H28	1.098201
C10	C12	1.538358
C11	H29	1.089192
C11	H30	1.089551
C12	H31	1.093713
C12	H32	1.093625
C13	C16	1.391636
C13	C15	1.393329
C14	H34	1.089332
C14	H35	1.090441
C14	H33	1.090297
C15	C17	1.384643
C16	C18	1.383279
C16	H36	1.081179
C17	H37	1.081395
C17	C19	1.386916
C18	C19	1.387620
C18	H38	1.081393
C20	H39	1.079677
C21	H40	1.078760
C22	C23	1.388468
C22	C24	1.385064
C23	H41	1.082419
C23	C25	1.384198
C24	H42	1.081798
C24	C26	1.386246
C25	H43	1.081057
C25	C27	1.386921
C26	H44	1.080990
C26	C27	1.385069

Total SCF energy

	Value	Units
Total Energy	-2044.66719555	Eh
Nuclear Repulsion	2763.58431391	Eh
Electronic Energy	-4808.25150946	Eh
One Electron Energy	-8297.43980608	Eh
Two Electron Energy	3489.18829662	Eh
Potential Energy	-4083.38674828	Eh
Kinetic Energy	2038.71955273	Eh
Virial Ratio	2.00291734
Dispersion correction	-0.025290817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.93375	-22.53624	0.39751
y	1.67064	-0.36865	1.30199
z	-9.61623	9.24834	-0.36790
μ [Debye]			3.58434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66719555	Eh
Final Single Point Energy	-2044.69248637
Nuclear Repulsion	2763.58431391	Eh
Dispersion correction	-0.025290817	Eh

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