difenoconazole_RR_CONF99_gas

Title:	difenoconazole_RR_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210193
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_CONF99_gas
Cl	1.638949	-0.469812	2.864880
Cl	-6.983817	-2.147436	-2.841262
O	3.268065	-0.176210	0.432274
O	2.553790	1.050009	-1.278965
O	-3.043402	-0.527200	1.172856
N	4.118785	2.485995	0.623894
N	5.049651	2.211403	1.542187
N	5.987724	3.147209	-0.266914
C	2.376872	0.830636	0.091223
C	3.488757	-1.003896	-0.695096
C	2.745569	2.121633	0.826759
C	2.887106	-0.192790	-1.857054
C	0.927390	0.449615	0.391955
C	2.859032	-2.371677	-0.525331
C	0.521146	-0.136580	1.590881
C	-0.066143	0.719857	-0.544305
C	-0.802011	-0.475164	1.822401
C	-1.396374	0.400837	-0.334258
C	-1.761157	-0.209752	0.857296
C	4.698193	3.038534	-0.453369
C	6.150828	2.625385	0.968427
C	-3.920267	-0.894983	0.193293
C	-5.184612	-0.327603	0.214144
C	-3.597262	-1.851439	-0.760703
C	-6.133290	-0.717890	-0.717216
C	-4.542002	-2.233218	-1.698174
C	-5.806704	-1.665364	-1.673602
H	4.571333	-1.108799	-0.809514
H	2.590765	2.004930	1.897053
H	2.092356	2.923025	0.477585
H	3.592942	-0.019469	-2.669698
H	1.999021	-0.687330	-2.269981
H	3.250641	-2.873982	0.358029
H	3.078386	-2.999819	-1.390454
H	1.775068	-2.300556	-0.425003
H	0.208301	1.201117	-1.472959
H	-1.092117	-0.938595	2.755393
H	-2.133220	0.635314	-1.090727
H	4.148471	3.346460	-1.328471
H	7.108589	2.554738	1.459626
H	-5.428257	0.412544	0.964550
H	-2.615399	-2.306800	-0.773422
H	-7.121404	-0.279746	-0.700170
H	-4.295792	-2.979466	-2.440668

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	1.727310
Cl2	C27	1.726678
O3	C10	1.415886
O3	C9	1.387184
O4	C12	1.410615
O4	C9	1.398871
O5	C22	1.365174
O5	C19	1.358125
N6	C11	1.435143
N6	C20	1.342203
N6	N7	1.336104
N7	C21	1.308882
N8	C21	1.350915
N8	C20	1.307465
C9	C11	1.530890
C9	C13	1.528599
C10	C12	1.539488
C10	C14	1.515321
C10	H28	1.093648
C11	H30	1.091256
C11	H29	1.087710
C12	H32	1.097166
C12	H31	1.090245
C13	C15	1.395021
C13	C16	1.391661
C14	H34	1.091383
C14	H35	1.090918
C14	H33	1.089033
C15	C17	1.385274
C16	C18	1.383983
C16	H36	1.081355
C17	C19	1.386302
C17	H37	1.081390
C18	C19	1.387691
C18	H38	1.081743
C20	H39	1.078340
C21	H40	1.078691
C22	C24	1.388974
C22	C23	1.385974
C23	C25	1.385549
C23	H41	1.081799
C24	C26	1.384609
C24	H42	1.082391
C25	C27	1.385294
C25	H43	1.081032
C26	C27	1.386554
C26	H44	1.081112

Total SCF energy

	Value	Units
Total Energy	-2044.66757191	Eh
Nuclear Repulsion	2708.69152778	Eh
Electronic Energy	-4753.35909969	Eh
One Electron Energy	-8187.33466945	Eh
Two Electron Energy	3433.97556976	Eh
Potential Energy	-4083.38935099	Eh
Kinetic Energy	2038.72177908	Eh
Virial Ratio	2.00291643
Dispersion correction	-0.024611104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.29165	-19.59309	-1.30144
y	0.47262	-1.14522	-0.67260
z	-6.93149	6.11251	-0.81897
μ [Debye]			4.26603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66757191	Eh
Final Single Point Energy	-2044.69218301
Nuclear Repulsion	2708.69152778	Eh
Dispersion correction	-0.024611104	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License