difenoconazole_RR_CONF34_gas

Title:	difenoconazole_RR_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210237
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_CONF34_gas
Cl	2.147000	0.070204	2.390240
Cl	-7.161331	0.244969	-1.956933
O	3.964166	-0.270477	0.151940
O	3.273866	-0.548978	-1.939542
O	-2.303009	-1.494299	0.809777
N	2.728067	2.384949	0.152137
N	1.489069	2.790163	0.448953
N	2.939794	3.492179	2.008517
C	2.946238	0.075956	-0.731049
C	4.459633	-1.552359	-0.207290
C	2.998478	1.583169	-1.005679
C	3.833053	-1.795775	-1.592710
C	1.562444	-0.367606	-0.256528
C	4.106419	-2.616677	0.810790
C	1.133021	-0.382950	1.069189
C	0.627572	-0.727174	-1.226102
C	-0.163109	-0.747815	1.404523
C	-0.666422	-1.097782	-0.915874
C	-1.060528	-1.103914	0.414621
C	3.579766	2.808051	1.098160
C	1.664382	3.445882	1.569387
C	-3.398918	-1.056738	0.125951
C	-3.492533	0.228789	-0.392647
C	-4.465703	-1.935852	0.009581
C	-4.652939	0.626002	-1.036453
C	-5.628740	-1.533480	-0.625268
C	-5.716242	-0.255012	-1.152524
H	5.548121	-1.465925	-0.280276
H	2.267206	1.840177	-1.770609
H	3.992073	1.828787	-1.383702
H	4.562995	-2.073328	-2.353386
H	3.065235	-2.578035	-1.548287
H	4.493992	-2.363290	1.796248
H	4.543738	-3.572386	0.516433
H	3.027493	-2.751344	0.892839
H	0.927071	-0.724794	-2.265189
H	-0.476990	-0.747931	2.439231
H	-1.355220	-1.377910	-1.701753
H	4.636478	2.592166	1.077668
H	0.842876	3.917221	2.085383
H	-2.671106	0.926952	-0.294829
H	-4.385919	-2.932705	0.422529
H	-4.728926	1.626126	-1.439985
H	-6.461066	-2.217619	-0.714602

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	1.725885
Cl2	C27	1.727813
O3	C10	1.420477
O3	C9	1.391353
O4	C12	1.409782
O4	C9	1.399406
O5	C22	1.363853
O5	C19	1.360995
N6	C11	1.434054
N6	C20	1.341404
N6	N7	1.336942
N7	C21	1.309990
N8	C21	1.349687
N8	C20	1.306271
C9	C11	1.532919
C9	C13	1.528661
C10	C12	1.539884
C10	C14	1.514602
C10	H28	1.094351
C11	H30	1.091082
C11	H29	1.089004
C12	H32	1.097018
C12	H31	1.090174
C13	C16	1.394040
C13	C15	1.393616
C14	H34	1.091455
C14	H35	1.090389
C14	H33	1.088827
C15	C17	1.387634
C16	C18	1.381308
C16	H36	1.081391
C17	C19	1.382777
C17	H37	1.081269
C18	C19	1.387651
C18	H38	1.081906
C20	H39	1.078734
C21	H40	1.078557
C22	C23	1.389348
C22	C24	1.387232
C23	C25	1.385210
C23	H41	1.082470
C24	C26	1.384771
C24	H42	1.081946
C25	C27	1.385739
C25	H43	1.081138
C26	C27	1.385690
C26	H44	1.081107

Total SCF energy

	Value	Units
Total Energy	-2044.66557559	Eh
Nuclear Repulsion	2786.94410915	Eh
Electronic Energy	-4831.60968474	Eh
One Electron Energy	-8344.51537319	Eh
Two Electron Energy	3512.90568845	Eh
Potential Energy	-4083.38815118	Eh
Kinetic Energy	2038.72257559	Eh
Virial Ratio	2.00291506
Dispersion correction	-0.026175725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.85175	-22.92086	0.93089
y	-10.13839	8.69752	-1.44086
z	-4.82451	3.78340	-1.04112
μ [Debye]			5.10045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66557559	Eh
Final Single Point Energy	-2044.69175131
Nuclear Repulsion	2786.94410915	Eh
Dispersion correction	-0.026175725	Eh

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