difenoconazole_RS_CONF10_gas

Title:	difenoconazole_RS_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210049
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_CONF10_gas
Cl	1.640574	0.255874	-2.537136
Cl	-6.575637	-1.418314	-0.451545
O	4.082736	0.289999	-0.854893
O	3.930499	0.043086	1.340195
O	-1.965591	2.082201	0.459813
N	1.864097	-2.187635	0.577656
N	1.802702	-2.355741	1.901363
N	-0.224642	-2.631764	0.982086
C	3.238947	-0.173664	0.147906
C	4.745932	1.435378	-0.350062
C	3.046499	-1.686952	-0.065724
C	4.659237	1.241644	1.178518
C	1.889536	0.543529	0.172957
C	6.153486	1.490128	-0.897742
C	1.101921	0.736662	-0.960960
C	1.341888	0.912766	1.397551
C	-0.177779	1.258181	-0.878539
C	0.065370	1.437278	1.504669
C	-0.696365	1.595173	0.361943
C	0.642851	-2.342800	0.046213
C	0.536258	-2.625028	2.099184
C	-3.000469	1.215631	0.243849
C	-4.230153	1.782233	-0.064499
C	-2.871360	-0.163426	0.348181
C	-5.331991	0.971574	-0.272631
C	-3.977103	-0.971838	0.132718
C	-5.200884	-0.405655	-0.179039
H	4.197656	2.337805	-0.647185
H	3.918871	-2.219033	0.311352
H	2.956466	-1.882400	-1.133057
H	5.638117	1.114760	1.645799
H	4.154704	2.085946	1.659762
H	6.667591	2.377734	-0.527844
H	6.726502	0.613311	-0.593891
H	6.150562	1.539064	-1.986055
H	1.915917	0.744771	2.297489
H	-0.775506	1.383510	-1.771555
H	-0.346401	1.696506	2.470579
H	0.441924	-2.241991	-1.009679
H	0.145360	-2.835053	3.082247
H	-4.322194	2.857657	-0.139265
H	-1.931325	-0.635887	0.603749
H	-6.289218	1.412228	-0.514171
H	-3.871110	-2.044535	0.216313

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	1.733677
Cl2	C27	1.729070
O3	C10	1.416537
O3	C9	1.390169
O4	C12	1.411999
O4	C9	1.395270
O5	C22	1.366952
O5	C19	1.362978
N6	C11	1.436209
N6	C20	1.340876
N6	N7	1.335750
N7	C21	1.309782
N8	C21	1.351637
N8	C20	1.308397
C9	C11	1.540362
C9	C13	1.528366
C10	C12	1.543245
C10	C14	1.511344
C10	H28	1.096934
C11	H29	1.089187
C11	H30	1.088809
C12	H32	1.094986
C12	H31	1.092088
C13	C15	1.394061
C13	C16	1.391361
C14	H34	1.090633
C14	H33	1.090400
C14	H35	1.089417
C15	C17	1.384344
C16	C18	1.384227
C16	H36	1.080565
C17	C19	1.386106
C17	H37	1.081879
C18	C19	1.382387
C18	H38	1.081544
C20	H39	1.079556
C21	H40	1.078575
C22	C24	1.389011
C22	C23	1.388610
C23	C25	1.383667
C23	H41	1.081942
C24	C26	1.386586
C24	H42	1.082682
C25	C27	1.386618
C25	H43	1.081111
C26	C27	1.383978
C26	H44	1.081157

Total SCF energy

	Value	Units
Total Energy	-2044.66692563	Eh
Nuclear Repulsion	2832.69756988	Eh
Electronic Energy	-4877.36449551	Eh
One Electron Energy	-8435.75483284	Eh
Two Electron Energy	3558.39033733	Eh
Potential Energy	-4083.38958197	Eh
Kinetic Energy	2038.72265634	Eh
Virial Ratio	2.00291568
Dispersion correction	-0.027543141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.92329	-28.29173	1.63156
y	8.18082	-7.08910	1.09171
z	7.46033	-7.63469	-0.17436
μ [Debye]			5.00949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66692563	Eh
Final Single Point Energy	-2044.69446877
Nuclear Repulsion	2832.69756988	Eh
Dispersion correction	-0.027543141	Eh

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