difenoconazole_RS_CONF100_gas

Title:	difenoconazole_RS_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210048
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_CONF100_gas
Cl	1.534459	1.356327	2.745788
Cl	-7.577504	-0.285017	-2.046691
O	2.723931	-0.845093	-1.018496
O	3.390151	0.576641	0.592823
O	-2.735840	2.049333	0.273962
N	3.718079	-2.228505	1.193050
N	4.701615	-1.878118	2.027531
N	5.429974	-3.409949	0.558946
C	2.413669	-0.364050	0.257035
C	3.669856	0.027294	-1.621900
C	2.442414	-1.569632	1.213070
C	4.384312	0.591138	-0.403924
C	1.035548	0.286584	0.279987
C	4.548830	-0.739822	-2.579757
C	0.572352	1.065589	1.339859
C	0.164665	0.091386	-0.787075
C	-0.694572	1.626125	1.329957
C	-1.101574	0.648920	-0.825714
C	-1.529850	1.422759	0.243057
C	4.173480	-3.138989	0.318692
C	5.705152	-2.611621	1.614143
C	-3.831086	1.457539	-0.284564
C	-4.133295	0.117146	-0.080263
C	-4.685567	2.260420	-1.024347
C	-5.287064	-0.418640	-0.627161
C	-5.845423	1.726477	-1.561915
C	-6.138897	0.386700	-1.367130
H	3.141434	0.828740	-2.156155
H	1.669476	-2.279879	0.915241
H	2.238384	-1.254127	2.233611
H	5.244605	-0.026265	-0.117518
H	4.728463	1.616112	-0.549755
H	5.276642	-0.067114	-3.034614
H	5.094549	-1.533897	-2.068717
H	3.965360	-1.183545	-3.385771
H	0.490921	-0.509180	-1.624224
H	-1.032504	2.227291	2.162880
H	-1.736992	0.484235	-1.685589
H	3.560623	-3.570427	-0.456959
H	6.670043	-2.577074	2.095226
H	-3.478506	-0.512529	0.508046
H	-4.446162	3.304986	-1.172362
H	-5.525736	-1.461054	-0.468580
H	-6.513960	2.352372	-2.136350

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	1.728240
Cl2	C27	1.727020
O3	C10	1.421242
O3	C9	1.398086
O4	C12	1.407860
O4	C9	1.396843
O5	C22	1.364454
O5	C19	1.359398
N6	C11	1.435909
N6	C20	1.341966
N6	N7	1.336590
N7	C21	1.309963
N8	C21	1.351477
N8	C20	1.307639
C9	C11	1.538914
C9	C13	1.524162
C10	C12	1.520471
C10	C14	1.509487
C10	H28	1.098624
C11	H29	1.091140
C11	H30	1.087509
C12	H31	1.096959
C12	H32	1.090999
C13	C15	1.394535
C13	C16	1.391101
C14	H34	1.090654
C14	H33	1.090478
C14	H35	1.089489
C15	C17	1.385422
C16	C18	1.384088
C16	H36	1.080713
C17	C19	1.385784
C17	H37	1.081369
C18	C19	1.387270
C18	H38	1.081787
C20	H39	1.078595
C21	H40	1.078726
C22	C23	1.389145
C22	C24	1.386375
C23	C25	1.384683
C23	H41	1.082288
C24	C26	1.385403
C24	H42	1.081823
C25	C27	1.386271
C25	H43	1.081082
C26	C27	1.385305
C26	H44	1.081047

Total SCF energy

	Value	Units
Total Energy	-2044.66954632	Eh
Nuclear Repulsion	2694.14239658	Eh
Electronic Energy	-4738.81194290	Eh
One Electron Energy	-8158.36252358	Eh
Two Electron Energy	3419.55058068	Eh
Potential Energy	-4083.37773618	Eh
Kinetic Energy	2038.70818985	Eh
Virial Ratio	2.00292409
Dispersion correction	-0.024548899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.26947	-26.84459	-0.57512
y	-5.07530	5.53435	0.45905
z	-11.49332	10.41611	-1.07721
μ [Debye]			3.31593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66954632	Eh
Final Single Point Energy	-2044.69409522
Nuclear Repulsion	2694.14239658	Eh
Dispersion correction	-0.024548899	Eh

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