difenoconazole_RR_CONF8_gas

Title:	difenoconazole_RR_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466246
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_CONF8_gas
Cl	0.474645	0.277308	1.847698
Cl	-7.386814	0.181156	1.809174
O	3.298048	0.140374	-1.654806
O	2.695690	1.279455	0.157891
O	-2.877280	-1.074401	-1.703018
N	4.483310	-0.632073	0.829510
N	4.664572	0.214379	1.848660
N	6.615868	-0.159329	0.962992
C	2.538238	0.054427	-0.490331
C	3.461822	1.522360	-2.008408
C	3.164763	-1.043418	0.380851
C	2.725690	2.246315	-0.878015
C	1.083574	-0.271699	-0.765677
C	2.931018	1.823840	-3.389844
C	0.094504	-0.169379	0.210522
C	0.681164	-0.696126	-2.030938
C	-1.237953	-0.429445	-0.057622
C	-0.638677	-0.959995	-2.328045
C	-1.611184	-0.811208	-1.342606
C	5.684960	-0.830365	0.305797
C	5.962553	0.485699	1.907770
C	-3.914902	-0.764678	-0.852175
C	-4.612459	-1.796478	-0.250030
C	-4.278530	0.557177	-0.647465
C	-5.692095	-1.504140	0.568770
C	-5.350978	0.849575	0.178085
C	-6.051854	-0.182929	0.785203
H	4.534433	1.739934	-1.972557
H	3.283244	-1.955040	-0.202212
H	2.558022	-1.280997	1.253426
H	3.244044	3.133381	-0.517171
H	1.709529	2.529754	-1.173328
H	3.116637	2.869997	-3.636226
H	1.857156	1.649575	-3.457936
H	3.429794	1.220164	-4.146684
H	1.421444	-0.813846	-2.809706
H	-1.970590	-0.332173	0.731691
H	-0.927388	-1.276812	-3.320937
H	5.846174	-1.475479	-0.543866
H	6.392269	1.145077	2.646173
H	-4.327209	-2.824378	-0.430678
H	-3.739409	1.357573	-1.137932
H	-6.250178	-2.303072	1.036411
H	-5.646312	1.876569	0.341192
H	3.875259	0.612001	2.344403

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	1.739075
Cl2	C27	1.721393
O3	C9	1.393090
O3	C10	1.435877
O4	C12	1.417328
O4	C9	1.394875
O5	C19	1.342448
O5	C22	1.377143
N6	C11	1.452262
N6	N7	1.337163
N6	C20	1.325729
N7	H45	1.013351
N7	C21	1.327352
N8	C21	1.317379
N8	C20	1.322416
C9	C11	1.535173
C9	C13	1.515988
C10	H28	1.095043
C10	C14	1.510301
C10	C12	1.530944
C11	H30	1.089020
C11	H29	1.088602
C12	H32	1.095505
C12	H31	1.088938
C13	C15	1.393447
C13	C16	1.393900
C14	H33	1.090689
C14	H34	1.090039
C14	H35	1.089040
C15	C17	1.383827
C16	C18	1.378361
C16	H36	1.080903
C17	H37	1.081311
C17	C19	1.391484
C18	C19	1.392479
C18	H38	1.081463
C20	H39	1.078930
C21	H40	1.079201
C22	C23	1.383393
C22	C24	1.386157
C23	H41	1.081933
C23	C25	1.386185
C24	H42	1.082517
C24	C26	1.384621
C25	H43	1.080943
C25	C27	1.386315
C26	H44	1.080992
C26	C27	1.387762

Total SCF energy

	Value	Units
Total Energy	-2045.04084997	Eh
Nuclear Repulsion	2748.17071068	Eh
Electronic Energy	-4793.21156065	Eh
One Electron Energy	-8242.78034435	Eh
Two Electron Energy	3449.56878370	Eh
Potential Energy	-4084.12080705	Eh
Kinetic Energy	2039.07995709	Eh
Virial Ratio	2.00292332

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	27.26145	-21.15054	6.11091
y	5.01657	-4.71800	0.29856
z	-18.50601	19.18913	0.68312
μ [Debye]			15.64787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04084997	Eh
Dispersion correction	-0.0254105	Eh
Final Single Point Energy	-2045.06626047	Eh
Nuclear Repulsion	2748.17071068	Eh

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