difenoconazole_RR_CONF54_gas

Title:	difenoconazole_RR_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210228
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_RR_CONF54_gas
Cl	2.330314	-0.831239	2.862203
Cl	-6.693677	-1.167896	-2.528133
O	3.925516	-1.058566	0.397614
O	3.327761	0.009543	-1.453191
O	-2.351338	-0.238570	1.285056
N	2.938083	2.444022	0.350842
N	2.801976	3.061279	-0.825437
N	1.415000	3.955936	0.694764
C	3.169296	0.016953	-0.068279
C	3.932309	-2.068329	-0.598588
C	3.786203	1.297525	0.510038
C	3.367151	-1.346139	-1.835832
C	1.691727	-0.098618	0.304260
C	3.124818	-3.280903	-0.183046
C	1.237182	-0.464888	1.569215
C	0.723936	0.253820	-0.632123
C	-0.112836	-0.529997	1.870358
C	-0.630862	0.208350	-0.356195
C	-1.048990	-0.195631	0.903809
C	2.094234	2.983528	1.243651
C	1.883586	3.961059	-0.571198
C	-3.326283	-0.454497	0.353122
C	-4.383014	0.439272	0.293758
C	-3.302070	-1.568780	-0.475279
C	-5.426590	0.217225	-0.590929
C	-4.339334	-1.785874	-1.365911
C	-5.398181	-0.891917	-1.420116
H	4.975246	-2.359199	-0.756505
H	4.744632	1.486457	0.027158
H	3.960602	1.151211	1.575282
H	4.000852	-1.438913	-2.717958
H	2.367132	-1.721326	-2.088587
H	3.176146	-4.050607	-0.955070
H	2.075542	-3.026283	-0.029001
H	3.509762	-3.710772	0.740722
H	1.043058	0.591956	-1.608272
H	-0.440919	-0.827075	2.857017
H	-1.343770	0.503310	-1.114193
H	2.018211	2.638181	2.263740
H	1.543239	4.653488	-1.325103
H	-4.392393	1.303702	0.944132
H	-2.481205	-2.272481	-0.424037
H	-6.254695	0.910516	-0.637010
H	-4.327378	-2.653961	-2.010148

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	1.732330
Cl2	C27	1.726898
O3	C10	1.418480
O3	C9	1.394871
O4	C12	1.409198
O4	C9	1.393968
O5	C22	1.365886
O5	C19	1.357683
N6	C11	1.434959
N6	C20	1.341736
N6	N7	1.335351
N7	C21	1.310604
N8	C21	1.349911
N8	C20	1.306986
C9	C11	1.534565
C9	C13	1.528186
C10	C12	1.540044
C10	C14	1.514943
C10	H28	1.094194
C11	H29	1.089704
C11	H30	1.089297
C12	H32	1.097583
C12	H31	1.090106
C13	C15	1.393153
C13	C16	1.391993
C14	H33	1.091375
C14	H34	1.090661
C14	H35	1.089182
C15	C17	1.384729
C16	C18	1.383359
C16	H36	1.081222
C17	C19	1.386507
C17	H37	1.081383
C18	C19	1.387675
C18	H38	1.081573
C20	H39	1.079641
C21	H40	1.078734
C22	C24	1.388690
C22	C23	1.385290
C23	C25	1.386011
C23	H41	1.081810
C24	C26	1.384295
C24	H42	1.082423
C25	C27	1.385119
C25	H43	1.080987
C26	C27	1.386814
C26	H44	1.081092

Total SCF energy

	Value	Units
Total Energy	-2044.66647269	Eh
Nuclear Repulsion	2781.15655157	Eh
Electronic Energy	-4825.82302426	Eh
One Electron Energy	-8332.53051909	Eh
Two Electron Energy	3506.70749483	Eh
Potential Energy	-4083.39048185	Eh
Kinetic Energy	2038.72400916	Eh
Virial Ratio	2.00291480
Dispersion correction	-0.026267994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.17715	-18.82848	0.34867
y	-5.31164	3.92879	-1.38285
z	-5.39939	5.19337	-0.20603
μ [Debye]			3.66256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66647269	Eh
Final Single Point Energy	-2044.69274068
Nuclear Repulsion	2781.15655157	Eh
Dispersion correction	-0.026267994	Eh

Report data

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