difenoconazole_RR_CONF13_gas

Title:	difenoconazole_RR_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438570
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_CONF13_gas
Cl	0.802646	-0.419691	2.376743
Cl	-6.875432	-2.221794	0.699306
O	3.422656	-1.011309	1.156310
O	4.025912	-0.043811	-0.748300
O	-2.179540	0.375352	-1.636327
N	3.179594	2.534532	0.346865
N	2.042106	3.201637	0.561943
N	3.162143	4.100078	-1.159537
C	3.146117	0.077700	0.333573
C	3.846590	-2.093208	0.343348
C	3.502283	1.354403	1.100264
C	4.137539	-1.424616	-1.014087
C	1.699363	0.102758	-0.150072
C	2.806560	-3.192197	0.266773
C	0.606543	-0.098948	0.688038
C	1.422317	0.414725	-1.478498
C	-0.698727	-0.031076	0.225124
C	0.133010	0.484607	-1.968499
C	-0.932896	0.255290	-1.111542
C	3.832772	3.080122	-0.690219
C	2.073976	4.129998	-0.360793
C	-3.240749	-0.251259	-1.048627
C	-4.351600	0.511890	-0.727903
C	-3.245869	-1.622970	-0.831608
C	-5.477096	-0.095681	-0.194436
C	-4.365712	-2.228825	-0.288231
C	-5.477491	-1.462780	0.027410
H	4.763996	-2.489426	0.788817
H	4.568941	1.342136	1.329766
H	2.949482	1.395818	2.035744
H	5.142098	-1.626734	-1.386744
H	3.416242	-1.743866	-1.776325
H	2.576863	-3.583378	1.257015
H	3.177481	-4.019855	-0.340663
H	1.879776	-2.832762	-0.181571
H	2.243066	0.610880	-2.154242
H	-1.516007	-0.184255	0.916388
H	-0.051202	0.727212	-3.006175
H	4.776448	2.706684	-1.055563
H	1.286976	4.860836	-0.458441
H	-4.337772	1.579188	-0.902912
H	-2.382026	-2.222061	-1.088616
H	-6.346975	0.496233	0.052717
H	-4.375378	-3.296326	-0.118333

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	1.730045
Cl2	C27	1.726785
O3	C9	1.392591
O3	C10	1.418144
O4	C9	1.399733
O4	C12	1.410576
O5	C19	1.357916
O5	C22	1.365356
N6	C11	1.436817
N6	N7	1.336101
N6	C20	1.341586
N7	C21	1.309317
N8	C20	1.307789
N8	C21	1.350183
C9	C11	1.531222
C9	C13	1.525660
C10	C14	1.515026
C10	H28	1.094105
C10	C12	1.540875
C11	H29	1.091137
C11	H30	1.087395
C12	H31	1.090350
C12	H32	1.096903
C13	C16	1.392406
C13	C15	1.391894
C14	H35	1.090474
C14	H33	1.089203
C14	H34	1.091595
C15	C17	1.386588
C16	C18	1.381049
C16	H36	1.081081
C17	C19	1.386909
C17	H37	1.081322
C18	H38	1.081463
C18	C19	1.386765
C20	H39	1.078636
C21	H40	1.078438
C22	C24	1.388782
C22	C23	1.385370
C23	H41	1.081640
C23	C25	1.385811
C24	H42	1.082214
C24	C26	1.384329
C25	C27	1.384982
C25	H43	1.080804
C26	H44	1.080980
C26	C27	1.386545

Total SCF energy

	Value	Units
Total Energy	-2044.66803084	Eh
Nuclear Repulsion	2781.20908373	Eh
Electronic Energy	-4825.87711457	Eh
One Electron Energy	-8332.85444275	Eh
Two Electron Energy	3506.97732819	Eh
Potential Energy	-4083.39424997	Eh
Kinetic Energy	2038.72621913	Eh
Virial Ratio	2.00291447
Dispersion correction	-0.026054750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.03542	-24.30400	0.73142
y	-4.17178	2.73048	-1.44130
z	-9.76640	9.39000	-0.37641
μ [Debye]			4.21817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66803084	Eh
Final Single Point Energy	-2044.69408559
Nuclear Repulsion	2781.20908373	Eh
Dispersion correction	-0.026054750	Eh

Report data

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