difenoconazole_RR_CONF14_gas

Title:	difenoconazole_RR_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466335
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_CONF14_gas
Cl	-0.347797	0.415691	-1.807532
Cl	7.420767	0.321269	-1.265214
O	-2.810260	-0.895519	-0.854710
O	-3.467783	-0.670298	1.245324
O	2.717938	-0.101752	2.192954
N	-4.426486	1.288924	-0.579995
N	-5.516912	1.542365	0.155302
N	-6.068923	0.946208	-1.864490
C	-2.620942	-0.120960	0.290491
C	-3.055806	-2.240346	-0.435126
C	-3.095744	1.307715	0.002926
C	-3.430548	-2.073270	1.051329
C	-1.173547	-0.084825	0.749753
C	-1.860862	-3.138622	-0.668087
C	-0.102620	0.125255	-0.114477
C	-0.872017	-0.249282	2.101614
C	1.210656	0.128454	0.324967
C	0.425025	-0.253379	2.567728
C	1.478341	-0.076837	1.674060
C	-4.739839	0.916412	-1.799336
C	-6.515300	1.334461	-0.636194
C	3.808729	-0.005314	1.358529
C	4.257886	-1.122901	0.673599
C	4.464974	1.208161	1.248943
C	5.375860	-1.022212	-0.138169
C	5.586987	1.307990	0.441683
C	6.032972	0.194247	-0.253769
H	-3.907025	-2.601718	-1.018607
H	-2.419765	1.810846	-0.686071
H	-3.151813	1.883038	0.924119
H	-4.410155	-2.480275	1.300337
H	-2.686255	-2.542516	1.703079
H	-1.588719	-3.168789	-1.721965
H	-2.097550	-4.157512	-0.358652
H	-0.992479	-2.808236	-0.098603
H	-1.677312	-0.385890	2.810564
H	2.008867	0.292164	-0.385672
H	0.632819	-0.393236	3.619808
H	-4.056091	0.651601	-2.588652
H	-7.553776	1.452327	-0.374926
H	3.747777	-2.071643	0.779459
H	4.111888	2.068720	1.801758
H	5.738266	-1.888726	-0.673420
H	6.112438	2.248690	0.355813
H	-6.627779	0.726601	-2.676856

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	1.735195
Cl2	C27	1.721955
O3	C9	1.395446
O3	C10	1.430001
O4	C9	1.389467
O4	C12	1.416810
O5	C22	1.376732
O5	C19	1.344051
N6	N7	1.339374
N6	C11	1.452936
N6	C20	1.312916
N7	C21	1.290918
N8	C20	1.331014
N8	C21	1.363343
N8	H45	1.010191
C9	C11	1.532724
C9	C13	1.518940
C10	H28	1.093441
C10	C14	1.512965
C10	C12	1.542042
C11	H30	1.087537
C11	H29	1.088488
C12	H32	1.094962
C12	H31	1.089627
C13	C16	1.394810
C13	C15	1.392089
C14	H33	1.088867
C14	H34	1.090829
C14	H35	1.089750
C15	C17	1.384852
C16	C18	1.378259
C16	H36	1.081560
C17	H37	1.081180
C17	C19	1.390630
C18	H38	1.081485
C18	C19	1.392582
C20	H39	1.077337
C21	H40	1.077305
C22	C24	1.383903
C22	C23	1.385594
C23	H41	1.082372
C23	C25	1.385269
C24	C26	1.385838
C24	H42	1.082052
C25	H43	1.081054
C25	C27	1.387419
C26	H44	1.080920
C26	C27	1.386715

Total SCF energy

	Value	Units
Total Energy	-2045.05134798	Eh
Nuclear Repulsion	2757.72031307	Eh
Electronic Energy	-4802.77166105	Eh
One Electron Energy	-8263.23492629	Eh
Two Electron Energy	3460.46326524	Eh
Potential Energy	-4084.14625380	Eh
Kinetic Energy	2039.09490582	Eh
Virial Ratio	2.00292112

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-27.73219	19.80468	-7.92751
y	-11.46159	11.88893	0.42734
z	6.53812	-8.44431	-1.90619
μ [Debye]			20.75290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.05134798	Eh
Dispersion correction	-0.02554857	Eh
Final Single Point Energy	-2045.07689655	Eh
Nuclear Repulsion	2757.72031307	Eh

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