difenoconazole_RR_CONF12_gas

Title:	difenoconazole_RR_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210256
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_CONF12_gas
Cl	1.177128	0.926920	-1.794771
Cl	-6.878617	1.041095	-0.490429
O	4.068481	-1.146314	0.968825
O	3.777205	0.218306	-0.758886
O	-2.090836	-2.202321	0.425272
N	2.468186	2.138505	1.008185
N	1.196709	2.264619	1.401979
N	1.762000	3.941433	0.023897
C	3.216753	-0.157348	0.454950
C	4.706344	-1.800512	-0.123349
C	3.279128	1.028981	1.421798
C	4.250218	-0.974186	-1.336190
C	1.793386	-0.700673	0.329508
C	4.335713	-3.265561	-0.207053
C	0.838931	-0.259124	-0.584754
C	1.380365	-1.653658	1.258668
C	-0.458266	-0.750732	-0.575494
C	0.089233	-2.142143	1.301471
C	-0.836051	-1.680503	0.379347
C	2.785755	3.144903	0.180216
C	0.814712	3.355919	0.785437
C	-3.170680	-1.397818	0.204027
C	-3.250132	-0.103438	0.703378
C	-4.233868	-1.940635	-0.501316
C	-4.393800	0.646358	0.485302
C	-5.381063	-1.192847	-0.709389
C	-5.454952	0.101103	-0.220251
H	5.787010	-1.704232	0.024590
H	4.316841	1.356993	1.499951
H	2.943976	0.714745	2.408957
H	5.058386	-0.733998	-2.026557
H	3.457842	-1.488026	-1.896003
H	3.263595	-3.398451	-0.355030
H	4.626231	-3.799220	0.697225
H	4.853477	-3.734672	-1.045518
H	2.093676	-2.018764	1.984506
H	-1.167145	-0.392547	-1.309931
H	-0.202833	-2.871276	2.044895
H	3.758377	3.247415	-0.274792
H	-0.182916	3.750538	0.897294
H	-2.428108	0.327885	1.260406
H	-4.164306	-2.950569	-0.882826
H	-4.457988	1.654016	0.871541
H	-6.210464	-1.615932	-1.258660

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	1.727779
Cl2	C27	1.727253
O3	C10	1.423969
O3	C9	1.402698
O4	C12	1.406790
O4	C9	1.388748
O5	C22	1.364638
O5	C19	1.359738
N6	C11	1.435182
N6	C20	1.341350
N6	N7	1.337024
N7	C21	1.310336
N8	C21	1.349120
N8	C20	1.306511
C9	C11	1.531686
C9	C13	1.528696
C10	C12	1.536831
C10	C14	1.513520
C10	H28	1.094986
C11	H29	1.091122
C11	H30	1.088831
C12	H32	1.097853
C12	H31	1.089694
C13	C16	1.393594
C13	C15	1.393494
C14	H35	1.091407
C14	H33	1.090410
C14	H34	1.089455
C15	C17	1.387258
C16	C18	1.381112
C16	H36	1.081183
C17	C19	1.385250
C17	H37	1.081760
C18	C19	1.385487
C18	H38	1.081488
C20	H39	1.078673
C21	H40	1.078656
C22	C23	1.389634
C22	C24	1.386552
C23	C25	1.384820
C23	H41	1.082609
C24	C26	1.385113
C24	H42	1.081830
C25	C27	1.386056
C25	H43	1.081053
C26	C27	1.385288
C26	H44	1.081021

Total SCF energy

	Value	Units
Total Energy	-2044.66573576	Eh
Nuclear Repulsion	2807.72163884	Eh
Electronic Energy	-4852.38737460	Eh
One Electron Energy	-8386.12137779	Eh
Two Electron Energy	3533.73400319	Eh
Potential Energy	-4083.39379103	Eh
Kinetic Energy	2038.72805527	Eh
Virial Ratio	2.00291244
Dispersion correction	-0.026267672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.08180	-26.62812	1.45368
y	-15.64378	13.99603	-1.64775
z	5.40639	-5.31282	0.09356
μ [Debye]			5.59024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66573576	Eh
Final Single Point Energy	-2044.69200343
Nuclear Repulsion	2807.72163884	Eh
Dispersion correction	-0.026267672	Eh

Report data

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