difenoconazole_RR_CONF29_gas

Title:	difenoconazole_RR_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210242
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_CONF29_gas
Cl	2.025471	-0.173357	2.362162
Cl	-7.012455	0.946447	-1.572448
O	3.960762	-0.219036	0.206311
O	3.398713	-0.480067	-1.925187
O	-2.270169	-1.836774	0.443775
N	2.477236	2.308407	0.234503
N	1.188219	2.572286	0.474178
N	2.471264	3.341206	2.145254
C	2.961514	0.071679	-0.716586
C	4.591240	-1.434502	-0.173920
C	2.890771	1.587175	-0.934557
C	4.030946	-1.693166	-1.583842
C	1.595280	-0.496033	-0.331003
C	4.315362	-2.557893	0.803002
C	1.106090	-0.609406	0.968013
C	0.731243	-0.848851	-1.367696
C	-0.185924	-1.055321	1.215467
C	-0.555944	-1.294279	-1.144232
C	-1.012986	-1.390577	0.161712
C	3.227335	2.769346	1.246475
C	1.233487	3.187985	1.629648
C	-3.335669	-1.145799	-0.052746
C	-3.283555	0.208542	-0.358439
C	-4.521114	-1.851318	-0.209175
C	-4.419429	0.849264	-0.828001
C	-5.655093	-1.206499	-0.670973
C	-5.599828	0.142641	-0.984528
H	5.667700	-1.240230	-0.211738
H	2.184311	1.808955	-1.733135
H	3.877192	1.939197	-1.240508
H	4.802641	-1.904996	-2.323932
H	3.316139	-2.525533	-1.578825
H	3.251971	-2.793994	0.852084
H	4.652732	-2.299889	1.805535
H	4.847430	-3.459365	0.493895
H	1.081449	-0.770303	-2.387824
H	-0.551223	-1.127492	2.230645
H	-1.197908	-1.557302	-1.974583
H	4.300056	2.661608	1.279989
H	0.340995	3.549940	2.115317
H	-2.369995	0.775184	-0.231248
H	-4.553581	-2.904773	0.035060
H	-4.380539	1.903289	-1.065309
H	-6.578016	-1.756225	-0.792515

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	1.725993
Cl2	C27	1.728372
O3	C10	1.421069
O3	C9	1.390953
O4	C12	1.409909
O4	C9	1.398672
O5	C22	1.363550
O5	C19	1.363510
N6	C11	1.434534
N6	C20	1.341343
N6	N7	1.337401
N7	C21	1.310055
N8	C21	1.349599
N8	C20	1.306320
C9	C11	1.532724
C9	C13	1.528910
C10	C12	1.539064
C10	C14	1.514098
C10	H28	1.094504
C11	H30	1.091124
C11	H29	1.089036
C12	H32	1.097182
C12	H31	1.090008
C13	C16	1.394910
C13	C15	1.392696
C14	H35	1.091465
C14	H33	1.090391
C14	H34	1.088787
C15	C17	1.389019
C16	C18	1.380287
C16	H36	1.081423
C17	C19	1.380879
C17	H37	1.081313
C18	C19	1.386957
C18	H38	1.082027
C20	H39	1.078638
C21	H40	1.078623
C22	C23	1.389390
C22	C24	1.388347
C23	C25	1.386082
C23	H41	1.082521
C24	C26	1.383820
C24	H42	1.081884
C25	C27	1.384615
C25	H43	1.081109
C26	C27	1.386200
C26	H44	1.081091

Total SCF energy

	Value	Units
Total Energy	-2044.66514875	Eh
Nuclear Repulsion	2801.20958831	Eh
Electronic Energy	-4845.87473706	Eh
One Electron Energy	-8373.03410801	Eh
Two Electron Energy	3527.15937095	Eh
Potential Energy	-4083.39347019	Eh
Kinetic Energy	2038.72832144	Eh
Virial Ratio	2.00291202
Dispersion correction	-0.026465314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.77261	-23.50423	1.26838
y	-10.49092	9.14330	-1.34762
z	-5.58960	4.52102	-1.06858
μ [Debye]			5.43180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66514875	Eh
Final Single Point Energy	-2044.69161406
Nuclear Repulsion	2801.20958831	Eh
Dispersion correction	-0.026465314	Eh

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