difenoconazole_RS_CONF157_gas

Title:	difenoconazole_RS_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210007
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_CONF157_gas
Cl	1.615390	1.057194	2.872408
Cl	-7.158812	1.446528	-2.895199
O	2.540639	-0.935058	-1.074876
O	3.233963	0.546635	0.441197
O	-3.076766	0.758339	1.243147
N	4.133117	-2.139770	0.909469
N	5.184169	-1.632584	1.559014
N	5.856939	-3.122295	0.022251
C	2.379797	-0.530680	0.258249
C	3.171532	0.109580	-1.812296
C	2.795894	-1.690084	1.169998
C	3.247270	1.239652	-0.782764
C	0.920842	-0.158580	0.522369
C	4.524193	-0.343644	-2.320429
C	0.501483	0.538750	1.656101
C	-0.068237	-0.550181	-0.374207
C	-0.830842	0.853105	1.866172
C	-1.407952	-0.259160	-0.183136
C	-1.787379	0.453860	0.945085
C	4.553799	-3.022851	-0.008872
C	6.193639	-2.249365	0.997072
C	-3.991581	0.907363	0.239823
C	-5.179782	0.201063	0.332038
C	-3.776524	1.783809	-0.815643
C	-6.161726	0.371594	-0.631081
C	-4.752815	1.946349	-1.783513
C	-5.941723	1.239081	-1.688188
H	2.526053	0.382967	-2.652917
H	2.105026	-2.519800	1.012515
H	2.732024	-1.394888	2.215270
H	4.166521	1.821927	-0.843683
H	2.392816	1.922885	-0.865920
H	4.439416	-1.257661	-2.907349
H	4.959681	0.422980	-2.963242
H	5.216924	-0.531906	-1.499420
H	0.218466	-1.107691	-1.254571
H	-1.130053	1.403536	2.747576
H	-2.139458	-0.593751	-0.906027
H	3.883126	-3.558674	-0.661976
H	7.211476	-2.071096	1.306479
H	-5.339674	-0.474940	1.161371
H	-2.853778	2.345377	-0.883525
H	-7.091442	-0.175091	-0.559602
H	-4.591401	2.629335	-2.605815

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	1.728865
Cl2	C27	1.726620
O3	C10	1.425862
O3	C9	1.402360
O4	C12	1.406602
O4	C9	1.386967
O5	C22	1.365926
O5	C19	1.357964
N6	C11	1.434663
N6	C20	1.341699
N6	N7	1.335611
N7	C21	1.309667
N8	C21	1.351166
N8	C20	1.307299
C9	C11	1.532528
C9	C13	1.528649
C10	C12	1.530600
C10	C14	1.514366
C10	H28	1.094544
C11	H29	1.091113
C11	H30	1.088032
C12	H32	1.097185
C12	H31	1.089852
C13	C15	1.395521
C13	C16	1.391214
C14	H34	1.091133
C14	H35	1.090585
C14	H33	1.089536
C15	C17	1.384933
C16	C18	1.384210
C16	H36	1.080767
C17	C19	1.386637
C17	H37	1.081376
C18	C19	1.387532
C18	H38	1.081491
C20	H39	1.078635
C21	H40	1.078659
C22	C24	1.388674
C22	C23	1.385346
C23	C25	1.385963
C23	H41	1.081822
C24	C26	1.384318
C24	H42	1.082325
C25	C27	1.385067
C25	H43	1.080900
C26	C27	1.386657
C26	H44	1.081067

Total SCF energy

	Value	Units
Total Energy	-2044.66860037	Eh
Nuclear Repulsion	2698.98568379	Eh
Electronic Energy	-4743.65428415	Eh
One Electron Energy	-8168.04559995	Eh
Two Electron Energy	3424.39131580	Eh
Potential Energy	-4083.38821572	Eh
Kinetic Energy	2038.71961535	Eh
Virial Ratio	2.00291800
Dispersion correction	-0.024782652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.95362	-24.15871	-1.20508
y	-6.15673	6.60097	0.44424
z	-9.63032	8.81926	-0.81106
μ [Debye]			3.86102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66860037	Eh
Final Single Point Energy	-2044.69338302
Nuclear Repulsion	2698.98568379	Eh
Dispersion correction	-0.024782652	Eh

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