difenoconazole_RS_CONF110_gas

Title:	difenoconazole_RS_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210039
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_CONF110_gas
Cl	1.685956	-0.836552	-2.680507
Cl	-7.699589	1.330834	1.422105
O	3.403132	0.032192	-0.463218
O	2.603197	0.172721	1.618348
O	-2.702052	1.263860	-1.624837
N	3.690889	-2.424724	0.833191
N	4.102507	-2.589791	2.093377
N	5.744405	-3.113593	0.655616
C	2.364076	-0.391948	0.369327
C	4.119467	1.092333	0.159326
C	2.386917	-1.919491	0.515190
C	3.257683	1.399512	1.383328
C	1.007560	0.045182	-0.180958
C	5.529819	0.661393	0.505777
C	0.633302	-0.107134	-1.515473
C	0.060710	0.595585	0.676875
C	-0.613597	0.284056	-1.973008
C	-1.188642	1.006177	0.244935
C	-1.522790	0.850807	-1.092761
C	4.686000	-2.734067	-0.011707
C	5.335508	-3.006765	1.938635
C	-3.837405	1.260168	-0.866317
C	-4.641483	2.388601	-0.904396
C	-4.222891	0.149060	-0.127386
C	-5.837352	2.409303	-0.204828
C	-5.412328	0.174265	0.580829
C	-6.215318	1.304179	0.540372
H	4.144226	1.941030	-0.530415
H	2.053345	-2.381549	-0.413514
H	1.696634	-2.218049	1.303276
H	3.836979	1.659332	2.269351
H	2.539421	2.204176	1.183058
H	6.100477	1.513828	0.878216
H	5.533765	-0.110300	1.276345
H	6.049528	0.271840	-0.368693
H	0.311591	0.715263	1.721849
H	-0.880811	0.154971	-3.012855
H	-1.883719	1.445869	0.947465
H	4.587940	-2.666232	-1.083937
H	5.962672	-3.250105	2.782035
H	-4.335383	3.246735	-1.487909
H	-3.604341	-0.739025	-0.104380
H	-6.468106	3.286838	-0.236136
H	-5.717327	-0.688941	1.156006

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	1.731310
Cl2	C27	1.726622
O3	C10	1.422883
O3	C9	1.397377
O4	C12	1.410178
O4	C9	1.391432
O5	C22	1.365428
O5	C19	1.358078
N6	C11	1.434130
N6	C20	1.341563
N6	N7	1.335944
N7	C21	1.310765
N8	C21	1.350832
N8	C20	1.307510
C9	C11	1.534661
C9	C13	1.527754
C10	C12	1.528140
C10	C14	1.514870
C10	H28	1.093911
C11	H29	1.089614
C11	H30	1.089361
C12	H32	1.097038
C12	H31	1.090012
C13	C15	1.394346
C13	C16	1.391167
C14	H33	1.091333
C14	H34	1.090551
C14	H35	1.089287
C15	C17	1.384603
C16	C18	1.384210
C16	H36	1.081312
C17	C19	1.386605
C17	H37	1.081364
C18	C19	1.387525
C18	H38	1.081670
C20	H39	1.078839
C21	H40	1.078829
C22	C24	1.388949
C22	C23	1.386129
C23	C25	1.385614
C23	H41	1.081933
C24	C26	1.384545
C24	H42	1.082510
C25	C27	1.385453
C25	H43	1.081156
C26	C27	1.386772
C26	H44	1.081193

Total SCF energy

	Value	Units
Total Energy	-2044.66912287	Eh
Nuclear Repulsion	2700.00339716	Eh
Electronic Energy	-4744.67252003	Eh
One Electron Energy	-8170.02276458	Eh
Two Electron Energy	3425.35024455	Eh
Potential Energy	-4083.37973479	Eh
Kinetic Energy	2038.71061192	Eh
Virial Ratio	2.00292269
Dispersion correction	-0.024915680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.88991	-27.63039	-0.74049
y	3.52032	-2.29636	1.22396
z	7.43491	-7.61007	-0.17516
μ [Debye]			3.66326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66912287	Eh
Final Single Point Energy	-2044.69403855
Nuclear Repulsion	2700.00339716	Eh
Dispersion correction	-0.024915680	Eh

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