difenoconazole_RR_CONF50_gas

Title:	difenoconazole_RR_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210230
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_CONF50_gas
Cl	0.126873	1.102364	1.755252
Cl	-7.181648	-2.389014	1.206593
O	2.829791	0.132091	1.054938
O	3.455166	0.058865	-1.102364
O	-2.678617	-0.620825	-2.088603
N	4.051881	2.522047	0.242723
N	5.058379	2.697421	-0.619129
N	5.796993	2.865011	1.492925
C	2.541362	0.635982	-0.215197
C	3.662058	-1.008373	0.922017
C	2.733795	2.162014	-0.198281
C	4.398182	-0.699516	-0.375775
C	1.124150	0.299770	-0.663548
C	2.860556	-2.297250	0.887209
C	0.004081	0.471930	0.146292
C	0.900612	-0.179123	-1.952231
C	-1.275496	0.164930	-0.292218
C	-0.362405	-0.499711	-2.411621
C	-1.455501	-0.330963	-1.575143
C	4.512858	2.616894	1.499443
C	6.081656	2.903631	0.173054
C	-3.694015	-1.027327	-1.271276
C	-4.929612	-0.418979	-1.425631
C	-3.529940	-2.058613	-0.355455
C	-6.008827	-0.842855	-0.666962
C	-4.605526	-2.474197	0.410855
C	-5.841219	-1.865211	0.252624
H	4.340287	-1.012019	1.778245
H	1.999620	2.628374	0.458050
H	2.590010	2.558103	-1.202119
H	5.313835	-0.124410	-0.204274
H	4.651614	-1.593164	-0.949275
H	2.229023	-2.359348	-0.000240
H	2.219421	-2.375854	1.764615
H	3.530616	-3.158111	0.884327
H	1.744910	-0.319180	-2.611511
H	-2.116885	0.321113	0.369142
H	-0.504986	-0.877841	-3.414853
H	3.882165	2.504516	2.367273
H	7.069604	3.097679	-0.214331
H	-5.048192	0.380421	-2.144851
H	-2.569340	-2.543528	-0.238306
H	-6.974619	-0.372487	-0.788230
H	-4.482508	-3.277078	1.124265

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	1.732419
Cl2	C27	1.726608
O3	C10	1.418095
O3	C9	1.396546
O4	C12	1.411507
O4	C9	1.398273
O5	C22	1.365394
O5	C19	1.357820
N6	C11	1.435778
N6	C20	1.341954
N6	N7	1.336631
N7	C21	1.310409
N8	C21	1.350772
N8	C20	1.307902
C9	C11	1.538210
C9	C13	1.523990
C10	C12	1.523659
C10	C14	1.518164
C10	H28	1.092307
C11	H29	1.089621
C11	H30	1.088692
C12	H31	1.094797
C12	H32	1.091667
C13	C15	1.392851
C13	C16	1.392843
C14	H33	1.090988
C14	H35	1.090903
C14	H34	1.089529
C15	C17	1.387032
C16	C18	1.381676
C16	H36	1.080326
C17	C19	1.387158
C17	H37	1.081539
C18	C19	1.386734
C18	H38	1.081566
C20	H39	1.078671
C21	H40	1.078778
C22	C24	1.388956
C22	C23	1.385862
C23	C25	1.385624
C23	H41	1.081841
C24	C26	1.384495
C24	H42	1.082413
C25	C27	1.385259
C25	H43	1.081067
C26	C27	1.386664
C26	H44	1.081067

Total SCF energy

	Value	Units
Total Energy	-2044.66898587	Eh
Nuclear Repulsion	2722.39369870	Eh
Electronic Energy	-4767.06268456	Eh
One Electron Energy	-8214.81055619	Eh
Two Electron Energy	3447.74787163	Eh
Potential Energy	-4083.38275168	Eh
Kinetic Energy	2038.71376581	Eh
Virial Ratio	2.00292107
Dispersion correction	-0.025111558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.38118	-26.98321	-0.60203
y	-4.37932	3.36983	-1.00950
z	-6.77064	6.36394	-0.40670
μ [Debye]			3.16137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66898587	Eh
Final Single Point Energy	-2044.69409742
Nuclear Repulsion	2722.3936987	Eh
Dispersion correction	-0.025111558	Eh

Report data

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