difenoconazole_RS_CONF101_gas

Title:	difenoconazole_RS_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210047
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_RS_CONF101_gas
Cl	0.981767	0.323533	-2.252209
Cl	-6.795604	1.976253	-1.607077
O	3.454666	1.016807	-0.820431
O	3.874512	0.186891	1.202217
O	-2.375866	-0.291927	1.488128
N	3.059746	-2.497258	0.078821
N	3.609586	-2.935282	1.214434
N	1.778198	-4.132635	0.717194
C	3.121378	-0.024953	0.050033
C	3.974239	2.107251	-0.073146
C	3.562040	-1.340688	-0.606654
C	3.937545	1.585361	1.368828
C	1.629828	-0.048223	0.377863
C	5.365081	2.449901	-0.565986
C	0.624161	0.104222	-0.570693
C	1.224270	-0.317124	1.684098
C	-0.721544	0.041373	-0.237161
C	-0.106098	-0.381991	2.045797
C	-1.085270	-0.190919	1.080897
C	1.961330	-3.217064	-0.197169
C	2.812455	-3.916983	1.557826
C	-3.375806	0.253880	0.733350
C	-4.386654	-0.577164	0.279469
C	-3.415149	1.616684	0.470213
C	-5.447553	-0.045820	-0.437399
C	-4.468663	2.146663	-0.254463
C	-5.480795	1.312625	-0.705812
H	3.312087	2.970808	-0.192920
H	4.650499	-1.384027	-0.634086
H	3.190745	-1.363486	-1.630477
H	4.834574	1.825865	1.940371
H	3.064893	1.965358	1.913246
H	5.360754	2.659558	-1.635177
H	5.742649	3.336385	-0.054846
H	6.060000	1.629536	-0.380798
H	1.978947	-0.486117	2.439614
H	-1.466960	0.161428	-1.011410
H	-0.390559	-0.591450	3.067951
H	1.342293	-3.036715	-1.063122
H	2.986268	-4.504992	2.445370
H	-4.347773	-1.636889	0.493702
H	-2.628698	2.266442	0.831967
H	-6.240863	-0.689946	-0.789941
H	-4.505039	3.207030	-0.461581

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	1.733054
Cl2	C27	1.726674
O3	C10	1.420373
O3	C9	1.397874
O4	C12	1.409770
O4	C9	1.392701
O5	C22	1.366556
O5	C19	1.357084
N6	C11	1.435211
N6	C20	1.341942
N6	N7	1.335592
N7	C21	1.310371
N8	C21	1.350132
N8	C20	1.306854
C9	C11	1.535115
C9	C13	1.527330
C10	C12	1.533951
C10	C14	1.514841
C10	H28	1.094770
C11	H29	1.089667
C11	H30	1.089309
C12	H32	1.096499
C12	H31	1.090488
C13	C16	1.393928
C13	C15	1.390814
C14	H35	1.090966
C14	H34	1.090723
C14	H33	1.089561
C15	C17	1.387846
C16	C18	1.380186
C16	H36	1.081157
C17	C19	1.386915
C17	H37	1.081443
C18	C19	1.387919
C18	H38	1.081476
C20	H39	1.079633
C21	H40	1.078749
C22	C24	1.388533
C22	C23	1.385083
C23	C25	1.386266
C23	H41	1.081862
C24	C26	1.384169
C24	H42	1.082385
C25	C27	1.385108
C25	H43	1.080983
C26	C27	1.386992
C26	H44	1.081018

Total SCF energy

	Value	Units
Total Energy	-2044.66663540	Eh
Nuclear Repulsion	2764.97453025	Eh
Electronic Energy	-4809.64116565	Eh
One Electron Energy	-8300.25019386	Eh
Two Electron Energy	3490.60902821	Eh
Potential Energy	-4083.38608764	Eh
Kinetic Energy	2038.71945224	Eh
Virial Ratio	2.00291712
Dispersion correction	-0.025379082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.07863	-28.72948	0.34915
y	3.23061	-1.84483	1.38579
z	10.21491	-10.14804	0.06687
μ [Debye]			3.63644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.6666354	Eh
Final Single Point Energy	-2044.69201448
Nuclear Repulsion	2764.97453025	Eh
Dispersion correction	-0.025379082	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License