difenoconazole_RS_CONF27_gas

Title:	difenoconazole_RS_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209997
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_CONF27_gas
Cl	0.652527	0.659146	2.387457
Cl	-7.058657	2.065844	0.572061
O	3.929835	0.114164	-0.662948
O	3.280458	1.263642	1.126727
O	-2.246298	-0.445838	-1.616054
N	3.138436	-2.347051	0.660902
N	2.012092	-3.027023	0.895709
N	3.220986	-4.041635	-0.696633
C	3.035823	0.091198	0.418384
C	4.272965	1.465385	-0.948886
C	3.397967	-1.095000	1.316468
C	3.536187	2.245358	0.150578
C	1.599873	0.001075	-0.088237
C	5.778557	1.624490	-0.914409
C	0.489247	0.229036	0.719460
C	1.352045	-0.385481	-1.402516
C	-0.806726	0.104491	0.242376
C	0.072481	-0.513410	-1.906135
C	-1.012395	-0.264197	-1.078915
C	3.844931	-2.963228	-0.299044
C	2.104773	-4.033454	0.063143
C	-3.337207	0.163390	-1.065604
C	-4.415386	-0.628848	-0.705899
C	-3.402264	1.543344	-0.923328
C	-5.567785	-0.042747	-0.206628
C	-4.548921	2.128705	-0.414545
C	-5.627536	1.333066	-0.058148
H	3.890730	1.734773	-1.939313
H	2.812197	-1.073709	2.232445
H	4.454695	-1.027704	1.579967
H	4.140005	3.034995	0.598990
H	2.605438	2.687370	-0.223150
H	6.061389	2.638375	-1.199806
H	6.170201	1.431038	0.085191
H	6.261956	0.938798	-1.609996
H	2.188658	-0.596731	-2.052965
H	-1.637899	0.280237	0.911410
H	-0.090012	-0.815468	-2.931810
H	4.790395	-2.595015	-0.664686
H	1.342285	-4.793973	0.004126
H	-4.355179	-1.702552	-0.823619
H	-2.563328	2.163660	-1.211451
H	-6.412289	-0.657687	0.071422
H	-4.605068	3.202503	-0.302734

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	1.730280
Cl2	C27	1.726915
O3	C10	1.423129
O3	C9	1.403233
O4	C12	1.407846
O4	C9	1.391482
O5	C22	1.365370
O5	C19	1.357950
N6	C11	1.436925
N6	C20	1.341755
N6	N7	1.336468
N7	C21	1.309450
N8	C21	1.350281
N8	C20	1.307802
C9	C11	1.531264
C9	C13	1.525365
C10	C12	1.536236
C10	C14	1.514368
C10	H28	1.095271
C11	H30	1.091162
C11	H29	1.087471
C12	H32	1.096057
C12	H31	1.090503
C13	C16	1.392183
C13	C15	1.392060
C14	H34	1.090875
C14	H33	1.090600
C14	H35	1.089812
C15	C17	1.386603
C16	C18	1.381044
C16	H36	1.080570
C17	C19	1.387098
C17	H37	1.081361
C18	C19	1.386851
C18	H38	1.081505
C20	H39	1.078507
C21	H40	1.078545
C22	C24	1.388794
C22	C23	1.385460
C23	C25	1.385933
C23	H41	1.081815
C24	C26	1.384316
C24	H42	1.082414
C25	C27	1.385091
C25	H43	1.081041
C26	C27	1.386892
C26	H44	1.081063

Total SCF energy

	Value	Units
Total Energy	-2044.66879891	Eh
Nuclear Repulsion	2758.86782912	Eh
Electronic Energy	-4803.53662803	Eh
One Electron Energy	-8288.20433832	Eh
Two Electron Energy	3484.66771029	Eh
Potential Energy	-4083.38573597	Eh
Kinetic Energy	2038.71693706	Eh
Virial Ratio	2.00291942
Dispersion correction	-0.025222121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.09109	-31.27017	0.82092
y	0.96605	0.44087	1.40692
z	-11.18526	10.67604	-0.50923
μ [Debye]			4.33796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66879891	Eh
Final Single Point Energy	-2044.69402103
Nuclear Repulsion	2758.86782912	Eh
Dispersion correction	-0.025222121	Eh

Report data

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