difenoconazole_RR_CONF28_gas

Title:	difenoconazole_RR_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210243
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_CONF28_gas
Cl	2.609107	0.141358	-2.820265
Cl	-6.714145	0.900920	1.196046
O	3.437617	-0.595680	1.556944
O	4.291738	-0.516617	-0.516416
O	-2.020159	-1.246773	-1.571291
N	1.974289	1.988553	0.803526
N	1.626122	1.938731	2.092570
N	-0.112773	2.598091	0.837850
C	3.216446	-0.094174	0.275395
C	4.316515	-1.704597	1.463978
C	3.223218	1.452375	0.335111
C	5.160564	-1.318073	0.254131
C	1.874212	-0.558319	-0.279172
C	3.593962	-3.031090	1.307622
C	1.502951	-0.428131	-1.614153
C	0.886032	-0.962906	0.615960
C	0.203770	-0.666913	-2.036930
C	-0.412805	-1.210727	0.219286
C	-0.757488	-1.040384	-1.113930
C	0.920259	2.371833	0.067700
C	0.372273	2.316707	2.067666
C	-3.074582	-0.717798	-0.880480
C	-4.261474	-1.435123	-0.904785
C	-3.004452	0.503219	-0.220314
C	-5.386239	-0.934309	-0.271181
C	-4.129796	0.996391	0.420155
C	-5.314721	0.278921	0.394094
H	4.908015	-1.714975	2.382135
H	3.399725	1.839435	-0.667582
H	4.029232	1.792716	0.984447
H	6.052454	-0.752535	0.545589
H	5.477933	-2.178239	-0.338722
H	3.048785	-3.095835	0.365488
H	2.886129	-3.188030	2.121193
H	4.314550	-3.849886	1.334549
H	1.136817	-1.056446	1.662392
H	-0.067002	-0.540418	-3.076218
H	-1.154584	-1.506999	0.948882
H	0.956600	2.473640	-1.006381
H	-0.213881	2.402658	2.969088
H	-4.304420	-2.383074	-1.424503
H	-2.090244	1.084033	-0.186554
H	-6.311975	-1.492232	-0.290064
H	-4.076036	1.946257	0.933516

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	1.732803
Cl2	C27	1.728698
O3	C10	1.418027
O3	C9	1.393841
O4	C12	1.411004
O4	C9	1.400598
O5	C22	1.367056
O5	C19	1.358718
N6	C11	1.437610
N6	C20	1.341388
N6	N7	1.336165
N7	C21	1.309818
N8	C21	1.351626
N8	C20	1.308235
C9	C11	1.547716
C9	C13	1.524653
C10	C12	1.524975
C10	C14	1.518589
C10	H28	1.092242
C11	H30	1.089554
C11	H29	1.089203
C12	H31	1.095559
C12	H32	1.091826
C13	C16	1.393360
C13	C15	1.391746
C14	H35	1.091054
C14	H33	1.090425
C14	H34	1.089750
C15	C17	1.386949
C16	C18	1.380487
C16	H36	1.080122
C17	C19	1.383989
C17	H37	1.081406
C18	C19	1.387547
C18	H38	1.081815
C20	H39	1.079507
C21	H40	1.078668
C22	C24	1.389827
C22	C23	1.387032
C23	C25	1.384689
C23	H41	1.081925
C24	C26	1.385575
C24	H42	1.083633
C25	C27	1.385508
C25	H43	1.081028
C26	C27	1.385456
C26	H44	1.081053

Total SCF energy

	Value	Units
Total Energy	-2044.66425416	Eh
Nuclear Repulsion	2831.95987526	Eh
Electronic Energy	-4876.62412942	Eh
One Electron Energy	-8434.46676412	Eh
Two Electron Energy	3557.84263470	Eh
Potential Energy	-4083.38225155	Eh
Kinetic Energy	2038.71799739	Eh
Virial Ratio	2.00291666
Dispersion correction	-0.027926372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.49568	-20.95749	1.53819
y	-11.18422	10.14891	-1.03532
z	9.17371	-9.18663	-0.01292
μ [Debye]			4.71301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66425416	Eh
Final Single Point Energy	-2044.69218053
Nuclear Repulsion	2831.95987526	Eh
Dispersion correction	-0.027926372	Eh

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