difenoconazole_RS_CONF14_gas

Title:	difenoconazole_RS_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210016
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_RS_CONF14_gas
Cl	1.529132	0.270182	-2.492200
Cl	-6.583735	-1.423628	-0.749197
O	4.028648	0.393743	-0.892037
O	3.951829	0.151930	1.310426
O	-2.031077	1.996937	0.626242
N	1.912499	-2.125638	0.620964
N	1.890620	-2.268795	1.949141
N	-0.158797	-2.585569	1.093685
C	3.229618	-0.086294	0.138376
C	4.642266	1.574931	-0.410220
C	3.064720	-1.605943	-0.061541
C	4.718967	1.321119	1.107538
C	1.863827	0.595593	0.204547
C	5.978375	1.772435	-1.086332
C	1.027282	0.743579	-0.901182
C	1.349397	0.966629	1.442538
C	-0.267600	1.216088	-0.778300
C	0.058271	1.442987	1.591035
C	-0.753389	1.550271	0.477219
C	0.678611	-2.306738	0.127816
C	0.634228	-2.550827	2.187886
C	-3.052496	1.152034	0.291772
C	-4.245696	1.739675	-0.104173
C	-2.943501	-0.230652	0.373668
C	-5.335561	0.946739	-0.419643
C	-4.035588	-1.020842	0.049919
C	-5.224999	-0.432864	-0.346577
H	3.992350	2.435805	-0.614315
H	3.958676	-2.116204	0.293957
H	2.947156	-1.812052	-1.124046
H	5.740319	1.130145	1.448558
H	4.319763	2.165782	1.678352
H	6.458349	2.677352	-0.713069
H	6.643352	0.930065	-0.892908
H	5.862367	1.880429	-2.163931
H	1.963290	0.835562	2.321853
H	-0.900282	1.305323	-1.651451
H	-0.326243	1.702665	2.567927
H	0.445765	-2.228556	-0.923545
H	0.274115	-2.745371	3.185789
H	-4.320065	2.817460	-0.161088
H	-2.029037	-0.715293	0.694611
H	-6.265874	1.403037	-0.727936
H	-3.950808	-2.096503	0.117079

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	1.734156
Cl2	C27	1.729127
O3	C10	1.415585
O3	C9	1.389473
O4	C12	1.413035
O4	C9	1.397154
O5	C22	1.367124
O5	C19	1.361692
N6	C11	1.436492
N6	C20	1.341071
N6	N7	1.336049
N7	C21	1.309604
N8	C21	1.351803
N8	C20	1.308397
C9	C11	1.541587
C9	C13	1.527983
C10	C12	1.540744
C10	C14	1.510405
C10	H28	1.097793
C11	H29	1.088991
C11	H30	1.088678
C12	H32	1.094828
C12	H31	1.093584
C13	C15	1.394397
C13	C16	1.391017
C14	H34	1.090502
C14	H33	1.090218
C14	H35	1.089192
C15	C17	1.383866
C16	C18	1.384187
C16	H36	1.080388
C17	C19	1.387082
C17	H37	1.081962
C18	C19	1.382349
C18	H38	1.081481
C20	H39	1.079671
C21	H40	1.078582
C22	C24	1.389391
C22	C23	1.387739
C23	C25	1.384223
C23	H41	1.081846
C24	C26	1.386314
C24	H42	1.083571
C25	C27	1.385953
C25	H43	1.081080
C26	C27	1.384784
C26	H44	1.081085

Total SCF energy

	Value	Units
Total Energy	-2044.66694761	Eh
Nuclear Repulsion	2832.71285238	Eh
Electronic Energy	-4877.37979999	Eh
One Electron Energy	-8435.82998203	Eh
Two Electron Energy	3558.45018204	Eh
Potential Energy	-4083.38530126	Eh
Kinetic Energy	2038.71835365	Eh
Virial Ratio	2.00291781
Dispersion correction	-0.027526322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.88626	-28.33862	1.54764
y	8.93838	-7.82773	1.11065
z	7.41313	-7.62606	-0.21293
μ [Debye]			4.87208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66694761	Eh
Final Single Point Energy	-2044.69447393
Nuclear Repulsion	2832.71285238	Eh
Dispersion correction	-0.027526322	Eh

Report data

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