difenoconazole_RS_CONF123_gas

Title:	difenoconazole_RS_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210027
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_CONF123_gas
Cl	1.893614	-0.004573	-2.748738
Cl	-7.385512	2.415597	1.495864
O	3.209740	0.297578	-0.144321
O	2.316976	-0.572373	1.705756
O	-2.958857	0.247910	-1.662239
N	4.115258	-2.324207	0.299279
N	4.413808	-2.904591	1.465067
N	6.287049	-2.342172	0.365712
C	2.299869	-0.655905	0.317291
C	3.491831	1.234672	0.887301
C	2.760327	-2.060242	-0.089626
C	2.571112	0.777197	2.022375
C	0.897290	-0.396524	-0.230923
C	4.963395	1.202253	1.243468
C	0.632727	-0.093922	-1.565854
C	-0.200006	-0.500567	0.618317
C	-0.655045	0.136828	-2.020072
C	-1.497873	-0.282771	0.190184
C	-1.721694	0.048439	-1.138685
C	5.245348	-1.987952	-0.340632
C	5.723668	-2.897305	1.460985
C	-3.956967	0.755067	-0.880208
C	-5.184715	0.113046	-0.899792
C	-3.782709	1.911987	-0.131706
C	-6.246176	0.628095	-0.172831
C	-4.840119	2.420608	0.603059
C	-6.068034	1.776705	0.580579
H	3.214063	2.233770	0.537314
H	2.672827	-2.175207	-1.169601
H	2.117323	-2.803420	0.379405
H	3.041653	0.819954	3.004863
H	1.643834	1.362321	2.052520
H	5.584172	1.372126	0.364418
H	5.192016	1.986602	1.966761
H	5.248666	0.243898	1.679043
H	-0.034400	-0.766286	1.653396
H	-0.834208	0.379953	-3.058446
H	-2.318296	-0.380402	0.888322
H	5.252736	-1.496246	-1.300764
H	6.296215	-3.315347	2.274144
H	-5.311660	-0.784576	-1.490093
H	-2.828741	2.423286	-0.123416
H	-7.205918	0.130905	-0.189352
H	-4.709954	3.322214	1.185174

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	1.731194
Cl2	C27	1.726754
O3	C10	1.421958
O3	C9	1.396453
O4	C12	1.409316
O4	C9	1.391081
O5	C22	1.365652
O5	C19	1.358113
N6	C11	1.434142
N6	C20	1.341513
N6	N7	1.336054
N7	C21	1.309887
N8	C21	1.350997
N8	C20	1.307492
C9	C11	1.532894
C9	C13	1.528085
C10	C12	1.531470
C10	C14	1.514400
C10	H28	1.094460
C11	H29	1.089596
C11	H30	1.088925
C12	H32	1.096870
C12	H31	1.090192
C13	C15	1.394131
C13	C16	1.391435
C14	H34	1.091157
C14	H35	1.090665
C14	H33	1.089472
C15	C17	1.384889
C16	C18	1.383905
C16	H36	1.081397
C17	C19	1.386505
C17	H37	1.081402
C18	C19	1.387692
C18	H38	1.081676
C20	H39	1.078741
C21	H40	1.078794
C22	C24	1.388915
C22	C23	1.385619
C23	C25	1.385802
C23	H41	1.081802
C24	C26	1.384446
C24	H42	1.082382
C25	C27	1.385159
C25	H43	1.081007
C26	C27	1.386684
C26	H44	1.081062

Total SCF energy

	Value	Units
Total Energy	-2044.66888813	Eh
Nuclear Repulsion	2700.62769316	Eh
Electronic Energy	-4745.29658129	Eh
One Electron Energy	-8171.23427984	Eh
Two Electron Energy	3425.93769856	Eh
Potential Energy	-4083.38630702	Eh
Kinetic Energy	2038.71741889	Eh
Virial Ratio	2.00291922
Dispersion correction	-0.024807074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.32146	-24.39623	-1.07477
y	-1.11720	1.99733	0.88013
z	9.87708	-9.81618	0.06090
μ [Debye]			3.53436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66888813	Eh
Final Single Point Energy	-2044.6936952
Nuclear Repulsion	2700.62769316	Eh
Dispersion correction	-0.024807074	Eh

Report data

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