difenoconazole_RR_CONF72_gas

Title:	difenoconazole_RR_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438542
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RR_CONF72_gas
Cl	0.195859	1.611410	-1.437729
Cl	-7.698133	-0.009763	-0.549007
O	3.509745	-0.553024	0.731151
O	2.995211	0.716474	-1.048406
O	-2.414853	-2.452579	0.073136
N	3.730960	2.231590	1.202492
N	4.600573	1.968187	2.182893
N	5.494945	3.401207	0.706467
C	2.549592	0.321074	0.215276
C	4.541811	-0.757782	-0.222743
C	2.464832	1.559404	1.118681
C	3.884865	-0.273734	-1.506873
C	1.198887	-0.384040	0.144867
C	4.970062	-2.206064	-0.236381
C	0.107796	0.120312	-0.560078
C	1.006097	-1.583119	0.826215
C	-1.111346	-0.539562	-0.600160
C	-0.202175	-2.253721	0.814832
C	-1.265315	-1.730332	0.095081
C	4.285324	3.082490	0.325053
C	5.639420	2.691635	1.847009
C	-3.620696	-1.829792	-0.075933
C	-4.512699	-2.363282	-0.992287
C	-3.984011	-0.736863	0.700577
C	-5.774213	-1.807879	-1.134048
C	-5.240138	-0.174522	0.550110
C	-6.131011	-0.711535	-0.366580
H	5.396755	-0.119268	0.032501
H	2.176111	1.256561	2.123670
H	1.712939	2.253207	0.744044
H	4.583500	0.179867	-2.209434
H	3.351039	-1.087638	-2.015926
H	4.137153	-2.862432	-0.491567
H	5.362324	-2.508829	0.733568
H	5.761107	-2.357247	-0.971950
H	1.827861	-2.001117	1.389277
H	-1.924048	-0.121186	-1.178336
H	-0.322760	-3.182120	1.356391
H	3.773308	3.435756	-0.556061
H	6.532929	2.717138	2.450987
H	-4.222590	-3.217966	-1.588548
H	-3.295672	-0.322362	1.425728
H	-6.472752	-2.225171	-1.845616
H	-5.526398	0.676138	1.152585

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	1.732455
Cl2	C27	1.726741
O3	C9	1.397164
O3	C10	1.420211
O4	C9	1.397072
O4	C12	1.407902
O5	C19	1.357778
O5	C22	1.365336
N6	N7	1.336710
N6	C11	1.435945
N6	C20	1.342106
N7	C21	1.309732
N8	C20	1.307761
N8	C21	1.351000
C9	C11	1.535183
C9	C13	1.525302
C10	C14	1.510333
C10	H28	1.097169
C10	C12	1.521470
C11	H29	1.088612
C11	H30	1.089522
C12	H32	1.098428
C12	H31	1.089696
C13	C15	1.393484
C13	C16	1.392549
C14	H34	1.089191
C14	H33	1.090723
C14	H35	1.090720
C15	C17	1.386848
C16	H36	1.080304
C16	C18	1.381940
C17	H37	1.081578
C17	C19	1.387444
C18	H38	1.081551
C18	C19	1.386450
C20	H39	1.078573
C21	H40	1.078795
C22	C23	1.385635
C22	C24	1.389050
C23	H41	1.081746
C23	C25	1.385636
C24	H42	1.082343
C24	C26	1.384458
C25	C27	1.385021
C25	H43	1.080934
C26	C27	1.386491
C26	H44	1.080992

Total SCF energy

	Value	Units
Total Energy	-2044.67029847	Eh
Nuclear Repulsion	2705.02607309	Eh
Electronic Energy	-4749.69637155	Eh
One Electron Energy	-8180.09242140	Eh
Two Electron Energy	3430.39604984	Eh
Potential Energy	-4083.39023874	Eh
Kinetic Energy	2038.71994027	Eh
Virial Ratio	2.00291867
Dispersion correction	-0.024364364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.58422	-31.97164	-0.38742
y	-11.10852	9.81875	-1.28976
z	3.37166	-3.82255	-0.45089
μ [Debye]			3.60979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.67029847	Eh
Final Single Point Energy	-2044.69466283
Nuclear Repulsion	2705.02607309	Eh
Dispersion correction	-0.024364364	Eh

Report data

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