difenoconazole_RS_CONF7_gas

Title:	difenoconazole_RS_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438367
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_CONF7_gas
Cl	1.306425	0.453327	-2.490417
Cl	-6.839016	-0.855111	-1.189803
O	3.873614	0.514367	-1.024686
O	3.939259	0.058595	1.147900
O	-2.099656	1.822864	0.969473
N	2.261703	-2.278124	0.669652
N	0.959597	-2.516536	0.481264
N	1.585878	-3.168739	2.533610
C	3.155661	-0.095873	-0.007013
C	4.454510	1.673734	-0.457875
C	3.045988	-1.591645	-0.320479
C	4.701918	1.240617	0.997271
C	1.773940	0.513957	0.203833
C	5.696212	2.056113	-1.226473
C	0.876915	0.741039	-0.839187
C	1.320522	0.758045	1.495327
C	-0.412536	1.185380	-0.605977
C	0.031162	1.188145	1.755412
C	-0.837256	1.390812	0.698404
C	2.616448	-2.666784	1.903959
C	0.598219	-3.052241	1.621070
C	-3.163795	1.155992	0.437095
C	-3.132626	-0.200137	0.134189
C	-4.327372	1.887775	0.245178
C	-4.267699	-0.815434	-0.369431
C	-5.461956	1.267791	-0.248917
C	-5.427295	-0.082451	-0.560204
H	3.731713	2.499918	-0.484911
H	4.048150	-2.021163	-0.358789
H	2.569988	-1.742778	-1.286773
H	5.754065	1.008083	1.186147
H	4.386192	2.008394	1.709483
H	5.458256	2.292534	-2.262787
H	6.157011	2.939366	-0.782917
H	6.428193	1.247826	-1.215876
H	1.983671	0.572674	2.328247
H	-1.084721	1.350958	-1.437492
H	-0.303911	1.349116	2.770879
H	3.619388	-2.566276	2.287909
H	-0.414200	-3.378554	1.800601
H	-2.233903	-0.785456	0.283150
H	-4.343019	2.942285	0.487206
H	-4.244891	-1.869772	-0.608358
H	-6.368260	1.837963	-0.397903

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	1.730265
Cl2	C27	1.728107
O3	C10	1.415220
O3	C9	1.386906
O4	C9	1.404176
O4	C12	1.414749
O5	C22	1.364015
O5	C19	1.361544
N6	C20	1.341795
N6	C11	1.437608
N6	N7	1.337090
N7	C21	1.310241
N8	C20	1.307858
N8	C21	1.349730
C9	C11	1.532195
C9	C13	1.524960
C10	C12	1.538262
C10	C14	1.509563
C10	H28	1.098065
C11	H29	1.091000
C11	H30	1.087723
C12	H31	1.093965
C12	H32	1.093805
C13	C16	1.390368
C13	C15	1.394314
C14	H34	1.090511
C14	H35	1.090521
C14	H33	1.089250
C15	C17	1.383658
C16	H36	1.080687
C16	C18	1.383864
C17	H37	1.081973
C17	C19	1.387083
C18	H38	1.081369
C18	C19	1.382928
C20	H39	1.078614
C21	H40	1.078751
C22	C24	1.387894
C22	C23	1.389895
C23	C25	1.385862
C23	H41	1.082816
C24	H42	1.082041
C24	C26	1.384121
C25	H43	1.081312
C25	C27	1.385035
C26	H44	1.081055
C26	C27	1.386093

Total SCF energy

	Value	Units
Total Energy	-2044.66913590	Eh
Nuclear Repulsion	2789.32785369	Eh
Electronic Energy	-4833.99698959	Eh
One Electron Energy	-8349.07656943	Eh
Two Electron Energy	3515.07957984	Eh
Potential Energy	-4083.38498538	Eh
Kinetic Energy	2038.71584948	Eh
Virial Ratio	2.00292012
Dispersion correction	-0.025828114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.03285	-29.39628	1.63657
y	7.77301	-6.50249	1.27052
z	8.71289	-8.71822	-0.00532
μ [Debye]			5.26626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.6691359	Eh
Final Single Point Energy	-2044.69496402
Nuclear Repulsion	2789.32785369	Eh
Dispersion correction	-0.025828114	Eh

Report data

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