difenoconazole_RS_CONF34_gas

Title:	difenoconazole_RS_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209994
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_CONF34_gas
Cl	1.553034	-0.129577	-2.492755
Cl	-6.553502	-1.378000	-0.628141
O	4.060978	0.114204	-0.918293
O	3.978518	0.147187	1.302652
O	-1.939871	2.090105	0.377268
N	1.864239	-2.122441	0.897369
N	1.857058	-2.112563	2.233385
N	-0.214489	-2.450263	1.442113
C	3.248764	-0.207157	0.161825
C	4.713295	1.321846	-0.573113
C	3.026455	-1.733203	0.148141
C	4.878622	1.177305	0.946678
C	1.909163	0.527179	0.141114
C	6.003304	1.453906	-1.345293
C	1.073954	0.560164	-0.975164
C	1.413487	1.074295	1.319712
C	-0.203766	1.087228	-0.914944
C	0.138868	1.607976	1.404893
C	-0.674419	1.594792	0.287070
C	0.617374	-2.312661	0.441772
C	0.595459	-2.320177	2.516592
C	-2.979420	1.234328	0.137824
C	-2.909348	-0.126165	0.411739
C	-4.147755	1.789605	-0.364063
C	-4.014364	-0.927896	0.172870
C	-5.251676	0.986244	-0.593828
C	-5.179310	-0.372420	-0.329717
H	4.056181	2.172300	-0.799653
H	3.904543	-2.229968	0.558450
H	2.890945	-2.063853	-0.880420
H	5.892966	0.873126	1.222442
H	4.643565	2.106422	1.473371
H	6.667815	0.612896	-1.145577
H	5.816402	1.499683	-2.417335
H	6.519615	2.370871	-1.059963
H	2.027652	1.039911	2.207771
H	-0.836514	1.083458	-1.792612
H	-0.232754	2.004775	2.339833
H	0.371472	-2.345827	-0.608861
H	0.243539	-2.386224	3.533995
H	-2.014715	-0.583134	0.817788
H	-4.192175	2.850545	-0.571343
H	-3.959018	-1.985863	0.388539
H	-6.162448	1.417381	-0.985485

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	1.734457
Cl2	C27	1.728772
O3	C10	1.415297
O3	C9	1.389107
O4	C12	1.413523
O4	C9	1.399852
O5	C22	1.367607
O5	C19	1.361925
N6	C11	1.436522
N6	C20	1.341054
N6	N7	1.336072
N7	C21	1.309558
N8	C21	1.351830
N8	C20	1.308286
C9	C11	1.542214
C9	C13	1.527812
C10	C12	1.535575
C10	C14	1.509247
C10	H28	1.098358
C11	H29	1.089113
C11	H30	1.088866
C12	H31	1.094287
C12	H32	1.093579
C13	C15	1.394539
C13	C16	1.390728
C14	H35	1.090328
C14	H33	1.090302
C14	H34	1.089175
C15	C17	1.383471
C16	C18	1.384458
C16	H36	1.080291
C17	C19	1.387074
C17	H37	1.081982
C18	C19	1.382439
C18	H38	1.081511
C20	H39	1.079536
C21	H40	1.078573
C22	C23	1.389561
C22	C24	1.387526
C23	C25	1.385962
C23	H41	1.083543
C24	C26	1.384494
C24	H42	1.081911
C25	C27	1.385008
C25	H43	1.081143
C26	C27	1.385987
C26	H44	1.081101

Total SCF energy

	Value	Units
Total Energy	-2044.66698663	Eh
Nuclear Repulsion	2833.40615571	Eh
Electronic Energy	-4878.07314235	Eh
One Electron Energy	-8437.23959307	Eh
Two Electron Energy	3559.16645072	Eh
Potential Energy	-4083.38745608	Eh
Kinetic Energy	2038.72046945	Eh
Virial Ratio	2.00291679
Dispersion correction	-0.027520648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.13865	-28.53382	1.60483
y	8.91039	-7.88473	1.02566
z	6.23886	-6.60423	-0.36537
μ [Debye]			4.92936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66698663	Eh
Final Single Point Energy	-2044.69450728
Nuclear Repulsion	2833.40615571	Eh
Dispersion correction	-0.027520648	Eh

Report data

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