difenoconazole_RR_CONF77_gas

Title:	difenoconazole_RR_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466243
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
difenoconazole_RR_CONF77_gas
Cl	0.790089	-1.818777	-1.434832
Cl	-6.776290	-2.375005	0.377413
O	3.018006	0.014193	-2.271711
O	3.709993	1.571779	-0.805705
O	-2.356305	1.432820	0.845913
N	3.488522	-0.328176	1.335025
N	4.024977	0.780303	1.858131
N	2.939251	-0.228793	3.451260
C	2.927697	0.411270	-0.949720
C	3.826470	0.934167	-3.010055
C	3.598016	-0.669748	-0.073661
C	3.834331	2.152692	-2.100754
C	1.491874	0.653041	-0.512653
C	3.239837	1.167628	-4.379760
C	0.481549	-0.292819	-0.676621
C	1.138219	1.846644	0.117034
C	-0.815075	-0.072864	-0.239074
C	-0.143965	2.093069	0.560343
C	-1.132435	1.127898	0.386139
C	2.833218	-0.915214	2.326538
C	3.671561	0.819244	3.137698
C	-3.379793	0.517426	0.722078
C	-3.563919	-0.438857	1.706263
C	-4.232550	0.595206	-0.365310
C	-4.615127	-1.334776	1.599445
C	-5.286350	-0.298447	-0.470766
C	-5.470011	-1.262647	0.509408
H	4.839668	0.523655	-3.103501
H	4.652088	-0.783570	-0.333283
H	3.105292	-1.630537	-0.202159
H	4.761190	2.723110	-2.140170
H	2.992190	2.821627	-2.308013
H	3.203747	0.242926	-4.952938
H	3.858844	1.872731	-4.934978
H	2.230147	1.572365	-4.314806
H	1.881236	2.620227	0.253041
H	-1.565012	-0.835576	-0.398165
H	-0.392322	3.032331	1.035580
H	2.293485	-1.840518	2.194941
H	3.965047	1.614909	3.804881
H	-2.902494	-0.477241	2.561851
H	-4.086729	1.356552	-1.120161
H	-4.773273	-2.081497	2.364744
H	-5.963532	-0.242230	-1.311339
H	4.481769	1.459000	1.256676

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.731655
Cl2	C27	1.720793
O3	C9	1.383288
O3	C10	1.430076
O4	C12	1.424806
O4	C9	1.406950
O5	C19	1.342471
O5	C22	1.378698
N6	N7	1.337965
N6	C11	1.453636
N6	C20	1.325570
N7	H45	1.015400
N7	C21	1.328048
N8	C20	1.321899
N8	C21	1.316427
C9	C11	1.544476
C9	C13	1.520220
C10	C12	1.520425
C10	C14	1.508222
C10	H28	1.097188
C11	H30	1.087384
C11	H29	1.091525
C12	H31	1.089035
C12	H32	1.095277
C13	C16	1.395086
C13	C15	1.393662
C14	H35	1.089727
C14	H34	1.090233
C14	H33	1.088535
C15	C17	1.386024
C16	H36	1.081204
C16	C18	1.378856
C17	C19	1.390481
C17	H37	1.081409
C18	C19	1.392471
C18	H38	1.081547
C20	H39	1.079267
C21	H40	1.079050
C22	C24	1.384073
C22	C23	1.384558
C23	C25	1.385323
C23	H41	1.082122
C24	H42	1.081994
C24	C26	1.385724
C25	C27	1.387159
C25	H43	1.080872
C26	H44	1.080879
C26	C27	1.387139

Total SCF energy

	Value	Units
Total Energy	-2045.04034969	Eh
Nuclear Repulsion	2786.79554225	Eh
Electronic Energy	-4831.83589194	Eh
One Electron Energy	-8319.66131537	Eh
Two Electron Energy	3487.82542343	Eh
Potential Energy	-4084.10467562	Eh
Kinetic Energy	2039.06432594	Eh
Virial Ratio	2.00293077

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	29.07211	-23.22987	5.84224
y	16.91030	-15.47746	1.43284
z	-9.06905	10.01492	0.94587
μ [Debye]			15.47775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04034969	Eh
Dispersion correction	-0.02557566	Eh
Final Single Point Energy	-2045.06592535	Eh
Nuclear Repulsion	2786.79554225	Eh

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