difenoconazole_RR_CONF108_gas

Title:	difenoconazole_RR_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438574
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RR_CONF108_gas
Cl	1.723681	0.818000	-2.875667
Cl	-7.117284	-2.941355	1.329801
O	2.535173	0.256025	1.529029
O	3.281011	-0.114033	-0.543918
O	-3.004499	0.129483	-1.483688
N	4.192718	2.330727	0.519816
N	5.185813	2.406668	-0.370329
N	6.000100	2.479446	1.717923
C	2.406364	0.671802	0.193835
C	3.185469	-1.010661	1.569644
C	2.831931	2.140862	0.105197
C	3.311718	-1.367103	0.089481
C	0.958900	0.511722	-0.267665
C	2.396293	-2.009524	2.385324
C	0.577087	0.561126	-1.608951
C	-0.055906	0.340020	0.668774
C	-0.744678	0.408465	-1.994325
C	-1.385351	0.198543	0.311367
C	-1.726728	0.225205	-1.033316
C	4.697886	2.369728	1.762806
C	6.247604	2.496584	0.389838
C	-3.924022	-0.599072	-0.785134
C	-3.667254	-1.900084	-0.371982
C	-5.161932	-0.021815	-0.550516
C	-4.651801	-2.619433	0.283722
C	-6.150936	-0.745811	0.095733
C	-5.890091	-2.039951	0.515470
H	4.177341	-0.868014	2.013226
H	2.168984	2.733559	0.737261
H	2.740469	2.507146	-0.914805
H	4.248512	-1.863931	-0.159630
H	2.479570	-2.005346	-0.238487
H	2.918235	-2.967335	2.411842
H	1.406046	-2.175803	1.958828
H	2.276019	-1.674917	3.415146
H	0.201582	0.319245	1.718021
H	-1.015480	0.436859	-3.040852
H	-2.139753	0.075316	1.076780
H	4.087611	2.324294	2.650808
H	7.238815	2.584530	-0.026404
H	-2.705703	-2.358261	-0.564726
H	-5.353307	0.990281	-0.881335
H	-4.457741	-3.633261	0.605106
H	-7.118912	-0.299744	0.276534

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	1.727782
Cl2	C27	1.726750
O3	C9	1.404352
O3	C10	1.424439
O4	C9	1.388101
O4	C12	1.404394
O5	C19	1.358196
O5	C22	1.365391
N6	C20	1.342289
N6	N7	1.335800
N6	C11	1.435165
N7	C21	1.308946
N8	C20	1.307598
N8	C21	1.351059
C9	C11	1.532025
C9	C13	1.527665
C10	H28	1.095866
C10	C14	1.511906
C10	C12	1.527702
C11	H30	1.087627
C11	H29	1.091006
C12	H31	1.089255
C12	H32	1.098812
C13	C16	1.391485
C13	C15	1.395446
C14	H33	1.091113
C14	H35	1.089477
C14	H34	1.090934
C15	C17	1.385237
C16	H36	1.080579
C16	C18	1.383900
C17	H37	1.081369
C17	C19	1.386198
C18	H38	1.081741
C18	C19	1.387596
C20	H39	1.078447
C21	H40	1.078652
C22	C23	1.388977
C22	C24	1.385890
C23	H41	1.082431
C23	C25	1.384465
C24	C26	1.385618
C24	H42	1.081852
C25	H43	1.081108
C25	C27	1.386675
C26	H44	1.081038
C26	C27	1.385286

Total SCF energy

	Value	Units
Total Energy	-2044.66876522	Eh
Nuclear Repulsion	2700.26753362	Eh
Electronic Energy	-4744.93629885	Eh
One Electron Energy	-8170.49827362	Eh
Two Electron Energy	3425.56197478	Eh
Potential Energy	-4083.38979622	Eh
Kinetic Energy	2038.72103099	Eh
Virial Ratio	2.00291739
Dispersion correction	-0.024283835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.84825	-19.11670	-1.26845
y	-2.47175	1.57741	-0.89435
z	12.57603	-12.08468	0.49135
μ [Debye]			4.13794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66876522	Eh
Final Single Point Energy	-2044.69304906
Nuclear Repulsion	2700.26753362	Eh
Dispersion correction	-0.024283835	Eh

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