difenoconazole_RS_CONF17_gas

Title:	difenoconazole_RS_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210003
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_CONF17_gas
Cl	1.259410	1.842706	2.276065
Cl	-6.772083	-1.023862	0.401217
O	4.007083	-0.398777	-0.501096
O	3.878466	1.047196	1.173285
O	-1.892126	1.498843	-1.632250
N	2.147215	-2.147039	0.887884
N	0.820206	-2.218591	1.037734
N	1.535956	-3.811478	-0.368819
C	3.161018	0.055157	0.516407
C	4.817001	0.693077	-0.922397
C	2.915002	-1.095360	1.497403
C	4.560968	1.755264	0.165013
C	1.841690	0.553196	-0.065375
C	6.256780	0.241849	-1.028069
C	0.924756	1.307296	0.665665
C	1.464220	0.150280	-1.341492
C	-0.315615	1.638673	0.148501
C	0.224653	0.458757	-1.874269
C	-0.665015	1.198109	-1.117825
C	2.555757	-3.101084	0.037701
C	0.498743	-3.230027	0.269446
C	-2.987258	0.874765	-1.112308
C	-2.917426	-0.226277	-0.267781
C	-4.222513	1.385798	-1.491639
C	-4.088637	-0.806774	0.196780
C	-5.386682	0.799966	-1.029780
C	-5.317057	-0.295714	-0.182622
H	4.467860	1.053843	-1.896462
H	2.365537	-0.739772	2.366272
H	3.875655	-1.488661	1.833004
H	5.478764	2.163956	0.589829
H	3.955876	2.584196	-0.217613
H	6.881631	1.056060	-1.396529
H	6.643044	-0.070377	-0.057079
H	6.358933	-0.591603	-1.722626
H	2.145736	-0.453193	-1.924100
H	-1.013395	2.219922	0.736420
H	-0.055159	0.114770	-2.860656
H	3.587949	-3.235726	-0.244725
H	-0.520909	-3.568204	0.170559
H	-1.966319	-0.642579	0.039452
H	-4.267236	2.242286	-2.151154
H	-4.035486	-1.661912	0.856130
H	-6.346695	1.199136	-1.326082

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	1.729753
Cl2	C27	1.728632
O3	C10	1.423238
O3	C9	1.398998
O4	C12	1.408468
O4	C9	1.389375
O5	C19	1.364139
O5	C22	1.363498
N6	C11	1.437720
N6	C20	1.341611
N6	N7	1.337358
N7	C21	1.310194
N8	C21	1.349547
N8	C20	1.307636
C9	C11	1.531851
C9	C13	1.525496
C10	C12	1.541511
C10	C14	1.512527
C10	H28	1.095835
C11	H30	1.090948
C11	H29	1.087790
C12	H32	1.095293
C12	H31	1.090801
C13	C15	1.394222
C13	C16	1.390431
C14	H34	1.090645
C14	H33	1.090477
C14	H35	1.089719
C15	C17	1.384120
C16	C18	1.384029
C16	H36	1.080776
C17	C19	1.385554
C17	H37	1.081848
C18	C19	1.382157
C18	H38	1.081472
C20	H39	1.078570
C21	H40	1.078811
C22	C24	1.389569
C22	C23	1.389387
C23	C25	1.387274
C23	H41	1.082730
C24	C26	1.382679
C24	H42	1.081911
C25	C27	1.383526
C25	H43	1.081124
C26	C27	1.386737
C26	H44	1.081090

Total SCF energy

	Value	Units
Total Energy	-2044.66837235	Eh
Nuclear Repulsion	2797.47957526	Eh
Electronic Energy	-4842.14794760	Eh
One Electron Energy	-8365.27840852	Eh
Two Electron Energy	3523.13046091	Eh
Potential Energy	-4083.39222572	Eh
Kinetic Energy	2038.72385337	Eh
Virial Ratio	2.00291580
Dispersion correction	-0.026242551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.34195	-30.48084	1.86112
y	-0.19823	1.21937	1.02114
z	-10.71273	10.19040	-0.52233
μ [Debye]			5.55678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66837235	Eh
Final Single Point Energy	-2044.6946149
Nuclear Repulsion	2797.47957526	Eh
Dispersion correction	-0.026242551	Eh

Report data

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