difenoconazole_RS_CONF137_gas

Title:	difenoconazole_RS_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210018
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_CONF137_gas
Cl	0.092742	-0.713523	1.999853
Cl	-7.294332	2.473229	0.929420
O	3.392734	-0.181570	-1.039102
O	2.772829	0.176479	1.073944
O	-2.783943	0.235276	-2.055340
N	4.065119	-2.353834	0.606151
N	4.475489	-2.323521	1.876908
N	6.198954	-2.755120	0.506781
C	2.480894	-0.580582	-0.051343
C	3.976342	1.065269	-0.667316
C	2.706634	-2.067498	0.243975
C	3.191889	1.430990	0.594720
C	1.048720	-0.354440	-0.536542
C	5.464268	0.906135	-0.434508
C	-0.060412	-0.390691	0.307350
C	0.802067	-0.123773	-1.887514
C	-1.349208	-0.187866	-0.164104
C	-0.470657	0.088967	-2.382214
C	-1.551399	0.061226	-1.513840
C	5.108671	-2.605412	-0.198737
C	5.757302	-2.570877	1.770367
C	-3.800654	0.759501	-1.309114
C	-5.020495	0.102514	-1.326785
C	-3.653522	1.946311	-0.602842
C	-6.101901	0.633414	-0.642025
C	-4.730855	2.470703	0.090772
C	-5.951398	1.812951	0.068421
H	3.795503	1.787961	-1.469169
H	2.449462	-2.641550	-0.647407
H	2.059386	-2.397759	1.053629
H	3.799939	1.911886	1.360764
H	2.336330	2.079318	0.367133
H	5.956872	0.475011	-1.305527
H	5.920021	1.879169	-0.244848
H	5.667160	0.263004	0.422355
H	1.637050	-0.097764	-2.573031
H	-2.180809	-0.233793	0.525986
H	-0.630135	0.274138	-3.435818
H	5.022619	-2.671636	-1.271932
H	6.398108	-2.628813	2.636199
H	-5.125775	-0.819246	-1.883169
H	-2.705109	2.467713	-0.593903
H	-7.055668	0.124880	-0.657615
H	-4.621504	3.394709	0.641192

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	1.729810
Cl2	C27	1.726487
O3	C10	1.425984
O3	C9	1.402259
O4	C12	1.406792
O4	C9	1.387313
O5	C22	1.365784
O5	C19	1.357454
N6	C11	1.434797
N6	C20	1.341692
N6	N7	1.335719
N7	C21	1.309802
N8	C21	1.351167
N8	C20	1.307243
C9	C11	1.532674
C9	C13	1.528948
C10	C12	1.530311
C10	C14	1.514413
C10	H28	1.094511
C11	H29	1.090979
C11	H30	1.087907
C12	H32	1.097318
C12	H31	1.089867
C13	C15	1.394145
C13	C16	1.392541
C14	H34	1.091090
C14	H35	1.090411
C14	H33	1.089587
C15	C17	1.387228
C16	C18	1.381960
C16	H36	1.080651
C17	C19	1.387341
C17	H37	1.081616
C18	C19	1.386667
C18	H38	1.081574
C20	H39	1.078674
C21	H40	1.078728
C22	C24	1.388879
C22	C23	1.385625
C23	C25	1.385709
C23	H41	1.081799
C24	C26	1.384462
C24	H42	1.082325
C25	C27	1.385169
C25	H43	1.080982
C26	C27	1.386673
C26	H44	1.081067

Total SCF energy

	Value	Units
Total Energy	-2044.66848145	Eh
Nuclear Repulsion	2710.22951066	Eh
Electronic Energy	-4754.89799211	Eh
One Electron Energy	-8190.60341642	Eh
Two Electron Energy	3435.70542432	Eh
Potential Energy	-4083.38462581	Eh
Kinetic Energy	2038.71614436	Eh
Virial Ratio	2.00291965
Dispersion correction	-0.024906318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.04107	-31.68138	-0.64031
y	0.77064	0.12149	0.89213
z	-10.66427	9.48127	-1.18300
μ [Debye]			4.10278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66848145	Eh
Final Single Point Energy	-2044.69338777
Nuclear Repulsion	2710.22951066	Eh
Dispersion correction	-0.024906318	Eh

Report data

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