difenoconazole_RR_CONF23_gas

Title:	difenoconazole_RR_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210248
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_CONF23_gas
Cl	2.140908	1.084165	-2.077517
Cl	-6.994785	0.450845	1.215650
O	3.381029	-1.328474	1.517187
O	3.980107	0.063386	-0.106755
O	-2.149786	-1.408335	-1.500153
N	2.251963	2.120940	1.083433
N	0.944515	2.362959	0.936160
N	2.156958	3.999462	-0.003054
C	2.935252	-0.238381	0.755464
C	4.335293	-2.053470	0.747702
C	2.729700	0.929679	1.725905
C	4.502873	-1.180975	-0.505390
C	1.629227	-0.587008	0.041068
C	3.875018	-3.464866	0.454372
C	1.191724	-0.024802	-1.155039
C	0.754372	-1.456149	0.692734
C	-0.067818	-0.308667	-1.667516
C	-0.503174	-1.747019	0.204270
C	-0.913271	-1.156557	-0.981335
C	2.959554	3.105571	0.509696
C	0.936853	3.495511	0.277628
C	-3.239053	-0.946234	-0.822492
C	-3.178136	0.087215	0.104348
C	-4.456621	-1.542634	-1.124100
C	-4.339606	0.513735	0.730418
C	-5.613332	-1.109763	-0.501309
C	-5.551098	-0.083921	0.429199
H	5.265661	-2.083764	1.324367
H	3.680917	1.145990	2.214450
H	2.009071	0.645547	2.490953
H	5.541374	-1.046397	-0.806221
H	3.945286	-1.593176	-1.356568
H	4.633627	-3.992858	-0.125752
H	2.947085	-3.471061	-0.118331
H	3.714411	-4.027873	1.373099
H	1.069520	-1.914641	1.619668
H	-0.394347	0.146848	-2.592209
H	-1.161427	-2.417194	0.741028
H	4.038145	3.122164	0.492989
H	0.016503	3.982918	-0.003374
H	-2.239937	0.571086	0.345296
H	-4.494432	-2.344249	-1.849610
H	-4.294054	1.317908	1.451489
H	-6.560509	-1.574927	-0.736265

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	1.726767
Cl2	C27	1.728789
O3	C10	1.424200
O3	C9	1.402584
O4	C12	1.407348
O4	C9	1.387879
O5	C19	1.364380
O5	C22	1.363548
N6	C11	1.435307
N6	C20	1.341401
N6	N7	1.337790
N7	C21	1.310113
N8	C21	1.349594
N8	C20	1.306183
C9	C11	1.532440
C9	C13	1.528922
C10	C12	1.536089
C10	C14	1.513253
C10	H28	1.095009
C11	H29	1.091000
C11	H30	1.088731
C12	H32	1.097869
C12	H31	1.089539
C13	C16	1.394792
C13	C15	1.392177
C14	H33	1.091241
C14	H34	1.090453
C14	H35	1.089418
C15	C17	1.389121
C16	C18	1.380081
C16	H36	1.081083
C17	C19	1.380055
C17	H37	1.081283
C18	C19	1.386537
C18	H38	1.081915
C20	H39	1.078848
C21	H40	1.078690
C22	C23	1.389518
C22	C24	1.388932
C23	C25	1.386685
C23	H41	1.082776
C24	C26	1.383194
C24	H42	1.081842
C25	C27	1.384066
C25	H43	1.081070
C26	C27	1.386387
C26	H44	1.081076

Total SCF energy

	Value	Units
Total Energy	-2044.66505473	Eh
Nuclear Repulsion	2803.84933190	Eh
Electronic Energy	-4848.51438663	Eh
One Electron Energy	-8378.28942560	Eh
Two Electron Energy	3529.77503897	Eh
Potential Energy	-4083.39684710	Eh
Kinetic Energy	2038.73179237	Eh
Virial Ratio	2.00291027
Dispersion correction	-0.026415181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.90011	-22.47233	1.42778
y	-15.52164	13.82052	-1.70112
z	5.36402	-5.00373	0.36029
μ [Debye]			5.71885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66505473	Eh
Final Single Point Energy	-2044.69146991
Nuclear Repulsion	2803.8493319	Eh
Dispersion correction	-0.026415181	Eh

Report data

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