difenoconazole_RR_CONF4_gas

Title:	difenoconazole_RR_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465200
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
difenoconazole_RR_CONF4_gas
Cl	0.667223	-1.732872	0.169847
Cl	-7.078391	-2.373088	-0.703325
O	2.856650	-0.092331	-0.928891
O	3.175483	1.978028	-0.209695
O	-3.055617	1.673245	0.598356
N	4.516482	-0.040028	1.254073
N	4.948706	-1.122284	0.598464
N	6.703277	0.021163	1.188645
C	2.517375	0.793613	0.095335
C	3.008659	0.664839	-2.135490
C	3.105802	0.271315	1.409945
C	3.122310	2.113232	-1.621527
C	1.019569	0.977586	0.250128
C	1.859037	0.444422	-3.092479
C	0.121752	-0.087375	0.262601
C	0.487102	2.256896	0.407491
C	-1.244710	0.102217	0.372331
C	-0.869280	2.475752	0.521806
C	-1.746316	1.394812	0.489049
C	5.605017	0.637282	1.591815
C	6.274510	-1.059773	0.569594
C	-3.982472	0.701616	0.290360
C	-4.674181	0.078573	1.313681
C	-4.237226	0.391201	-1.035936
C	-5.636629	-0.871001	1.006333
C	-5.195123	-0.559891	-1.342730
C	-5.888359	-1.190113	-0.319187
H	3.943879	0.336878	-2.597125
H	2.584824	-0.620013	1.758212
H	3.023989	1.032623	2.184094
H	4.028083	2.620363	-1.951921
H	2.258150	2.712805	-1.925089
H	0.910732	0.762250	-2.659195
H	1.774010	-0.603706	-3.374531
H	2.021941	1.018962	-4.005256
H	1.151629	3.110017	0.429684
H	-1.904448	-0.754615	0.370926
H	-1.259256	3.478633	0.630090
H	5.562121	1.566662	2.138660
H	6.888317	-1.811545	0.097692
H	-4.475568	0.340611	2.344500
H	-3.702980	0.898203	-1.829215
H	-6.188397	-1.359339	1.797237
H	-5.407654	-0.804550	-2.373920
H	4.295547	-1.737021	0.126359

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.736031
Cl2	C27	1.721385
O3	C10	1.432583
O3	C9	1.396081
O4	C9	1.388880
O4	C12	1.419288
O5	C19	1.343035
O5	C22	1.377674
N6	N7	1.337131
N6	C11	1.453014
N6	C20	1.325793
N7	C21	1.327591
N7	H45	1.013608
N8	C21	1.317379
N8	C20	1.322242
C9	C11	1.532071
C9	C13	1.516980
C10	C14	1.511966
C10	C12	1.541077
C10	H28	1.093299
C11	H29	1.089575
C11	H30	1.088848
C12	H31	1.089388
C12	H32	1.094719
C13	C16	1.394603
C13	C15	1.392973
C14	H35	1.090778
C14	H34	1.088740
C14	H33	1.089969
C15	C17	1.383909
C16	H36	1.081621
C16	C18	1.378673
C17	H37	1.081396
C17	C19	1.391414
C18	H38	1.081470
C18	C19	1.392371
C20	H39	1.079179
C21	H40	1.079172
C22	C24	1.385755
C22	C23	1.383412
C23	H41	1.081988
C23	C25	1.386528
C24	H42	1.082479
C24	C26	1.384292
C25	H43	1.080949
C25	C27	1.386436
C26	H44	1.080916
C26	C27	1.387586

Total SCF energy

	Value	Units
Total Energy	-2045.04093079	Eh
Nuclear Repulsion	2760.23815887	Eh
Electronic Energy	-4805.27908966	Eh
One Electron Energy	-8266.89234730	Eh
Two Electron Energy	3461.61325764	Eh
Potential Energy	-4084.12133484	Eh
Kinetic Energy	2039.08040405	Eh
Virial Ratio	2.00292314

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	23.77067	-17.59538	6.17528
y	14.40797	-14.38726	0.02070
z	-7.37559	7.80376	0.42817
μ [Debye]			15.73409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04093079	Eh
Dispersion correction	-0.02572293	Eh
Final Single Point Energy	-2045.06665372	Eh
Nuclear Repulsion	2760.23815887	Eh

Report data

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