difenoconazole_RS_CONF15_gas

Title:	difenoconazole_RS_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438406
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_CONF15_gas
Cl	2.502200	0.153685	-2.714409
Cl	-6.783971	-1.065886	0.973828
O	4.229734	0.493870	-0.351513
O	3.382714	0.377347	1.700056
O	-2.062949	1.580769	-1.266758
N	1.861045	-2.087298	0.619957
N	1.467703	-2.171400	1.894211
N	-0.233745	-2.659601	0.516560
C	3.140110	0.016225	0.376973
C	4.816525	1.583181	0.345829
C	3.131945	-1.520447	0.261903
C	3.998672	1.644575	1.644457
C	1.804204	0.578887	-0.104164
C	6.291049	1.314286	0.561009
C	1.424392	0.626757	-1.442068
C	0.836303	0.912750	0.841379
C	0.135023	0.966268	-1.823726
C	-0.451561	1.262165	0.486535
C	-0.805576	1.268588	-0.854789
C	0.828970	-2.369477	-0.188941
C	0.211299	-2.524197	1.785672
C	-3.124107	0.926705	-0.705420
C	-4.325970	1.617789	-0.652026
C	-3.046101	-0.382680	-0.246431
C	-5.456110	1.002611	-0.141022
C	-4.177880	-0.991413	0.272114
C	-5.377111	-0.300205	0.324810
H	4.684105	2.498727	-0.239672
H	3.908930	-1.937500	0.901577
H	3.347831	-1.796092	-0.769427
H	4.612870	1.770358	2.536828
H	3.256342	2.450776	1.616084
H	6.440617	0.443674	1.201213
H	6.799047	1.134303	-0.385860
H	6.768972	2.171594	1.036643
H	1.092585	0.865363	1.890244
H	-0.144659	0.972991	-2.868303
H	-1.179956	1.500662	1.250196
H	0.902865	-2.354591	-1.265846
H	-0.407784	-2.696391	2.651953
H	-4.376250	2.635605	-1.015368
H	-2.122420	-0.947884	-0.278967
H	-6.392959	1.540576	-0.100217
H	-4.116606	-2.010367	0.628169

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	1.733297
Cl2	C27	1.728221
O3	C9	1.395033
O3	C10	1.420284
O4	C9	1.392772
O4	C12	1.410093
O5	C22	1.367098
O5	C19	1.359471
N6	N7	1.336231
N6	C11	1.436910
N6	C20	1.341313
N7	C21	1.309503
N8	C21	1.351682
N8	C20	1.308154
C9	C13	1.527326
C9	C11	1.540996
C10	C14	1.514209
C10	H28	1.094793
C10	C12	1.535932
C11	H30	1.089141
C11	H29	1.089413
C12	H31	1.090590
C12	H32	1.096275
C13	C15	1.391595
C13	C16	1.393682
C14	H35	1.090695
C14	H34	1.089503
C14	H33	1.090962
C15	C17	1.386868
C16	C18	1.380796
C16	H36	1.080761
C17	C19	1.383822
C17	H37	1.081392
C18	H38	1.081951
C18	C19	1.387270
C20	H39	1.079540
C21	H40	1.078590
C22	C23	1.387416
C22	C24	1.389692
C23	C25	1.384480
C23	H41	1.081894
C24	H42	1.083375
C24	C26	1.385774
C25	H43	1.081091
C25	C27	1.385846
C26	C27	1.385172
C26	H44	1.081109

Total SCF energy

	Value	Units
Total Energy	-2044.66682604	Eh
Nuclear Repulsion	2821.22795858	Eh
Electronic Energy	-4865.89478462	Eh
One Electron Energy	-8412.87701680	Eh
Two Electron Energy	3546.98223218	Eh
Potential Energy	-4083.38843957	Eh
Kinetic Energy	2038.72161354	Eh
Virial Ratio	2.00291615
Dispersion correction	-0.027392090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.43277	-25.95263	1.48014
y	7.60565	-6.53500	1.07064
z	8.79553	-8.80072	-0.00519
μ [Debye]			4.64330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66682604	Eh
Final Single Point Energy	-2044.69421813
Nuclear Repulsion	2821.22795858	Eh
Dispersion correction	-0.027392090	Eh

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