difenoconazole_RS_CONF74_gas

Title:	difenoconazole_RS_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438363
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_RS_CONF74_gas
Cl	0.280016	0.179276	2.156281
Cl	-7.706658	0.728563	0.598458
O	3.440216	-0.361391	-1.026689
O	3.009660	0.329542	1.070409
O	-2.463142	1.613003	-1.850408
N	3.639986	-2.475476	0.772683
N	4.070657	-2.459552	2.037860
N	5.665288	-3.260818	0.678241
C	2.506236	-0.430086	0.011097
C	4.331641	0.715314	-0.769631
C	2.372315	-1.912777	0.400470
C	4.307016	0.772130	0.749480
C	1.155010	0.119173	-0.431268
C	5.683015	0.427676	-1.377027
C	0.117474	0.414791	0.451163
C	0.907077	0.320928	-1.785782
C	-1.102244	0.905524	0.009870
C	-0.303279	0.799425	-2.252208
C	-1.311376	1.096095	-1.348444
C	4.608163	-2.950260	-0.025911
C	5.284688	-2.940983	1.934586
C	-3.657470	1.374617	-1.233640
C	-4.522936	2.445632	-1.074833
C	-4.039410	0.100859	-0.831838
C	-5.775388	2.246956	-0.516686
C	-5.286620	-0.095251	-0.263452
C	-6.150655	0.977788	-0.107685
H	3.918197	1.642297	-1.190372
H	1.969440	-2.470690	-0.446165
H	1.689081	-2.028021	1.238796
H	5.070876	0.119715	1.190616
H	4.446946	1.781337	1.139582
H	5.618462	0.326044	-2.459793
H	6.367317	1.249771	-1.165349
H	6.114066	-0.486745	-0.967694
H	1.685414	0.092945	-2.500011
H	-1.873441	1.140303	0.731152
H	-0.467201	0.948008	-3.310909
H	4.494806	-3.053120	-1.093541
H	5.917950	-3.074853	2.797539
H	-4.218725	3.433101	-1.395377
H	-3.372863	-0.741821	-0.962526
H	-6.452604	3.080823	-0.395254
H	-5.587080	-1.085232	0.050104

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	1.728963
Cl2	C27	1.726817
O3	C9	1.397869
O3	C10	1.421271
O4	C9	1.397359
O4	C12	1.407840
O5	C19	1.358575
O5	C22	1.365156
N6	N7	1.336564
N6	C11	1.436023
N6	C20	1.341842
N7	C21	1.310081
N8	C21	1.351130
N8	C20	1.307589
C9	C11	1.538804
C9	C13	1.524199
C10	C12	1.520373
C10	H28	1.098752
C10	C14	1.509264
C11	H30	1.087603
C11	H29	1.091039
C12	H32	1.090990
C12	H31	1.097146
C13	C15	1.393756
C13	C16	1.391720
C14	H33	1.089439
C14	H34	1.090375
C14	H35	1.090653
C15	C17	1.386820
C16	C18	1.382561
C16	H36	1.080698
C17	H37	1.081718
C17	C19	1.387469
C18	C19	1.386024
C18	H38	1.081571
C20	H39	1.078547
C21	H40	1.078717
C22	C23	1.386118
C22	C24	1.389166
C23	C25	1.385509
C23	H41	1.081845
C24	H42	1.082346
C24	C26	1.384577
C25	H43	1.081065
C25	C27	1.385242
C26	H44	1.081044
C26	C27	1.386446

Total SCF energy

	Value	Units
Total Energy	-2044.66951549	Eh
Nuclear Repulsion	2704.53608325	Eh
Electronic Energy	-4749.20559874	Eh
One Electron Energy	-8179.23819632	Eh
Two Electron Energy	3430.03259758	Eh
Potential Energy	-4083.37780317	Eh
Kinetic Energy	2038.70828768	Eh
Virial Ratio	2.00292402
Dispersion correction	-0.024658924	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.76291	-33.86245	-0.09953
y	-0.29785	1.11637	0.81852
z	-12.13945	10.90118	-1.23827
μ [Debye]			3.78138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66951549	Eh
Final Single Point Energy	-2044.69417441
Nuclear Repulsion	2704.53608325	Eh
Dispersion correction	-0.024658924	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License