metconazole_cis_CONF4_gas

Title:	metconazole_cis_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465543
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H23ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
metconazole_cis_CONF4_gas
Cl	5.025850	0.842899	0.804337
O	-1.294433	0.260383	-1.526663
N	-0.372537	-2.061268	-0.253803
N	-0.222143	-2.158613	-1.577356
N	-0.031026	-4.164181	-0.754435
C	-1.639006	0.093879	-0.153349
C	-3.082356	-0.476081	0.001906
C	-1.693221	1.459484	0.584477
C	-3.918680	0.790641	-0.236966
C	-3.164014	1.923731	0.462200
C	-0.516440	-0.770640	0.421464
C	-0.703929	2.528631	0.102626
C	-3.326047	-0.980746	1.427952
C	-3.468044	-1.581829	-0.978463
C	0.743963	2.159588	0.263511
C	-0.237858	-3.293222	0.218487
C	1.541662	1.852231	-0.834153
C	1.315207	2.082777	1.532025
C	2.860634	1.453460	-0.677000
C	2.629235	1.680886	1.708004
C	-0.033327	-3.441529	-1.857033
C	3.396397	1.356575	0.598136
H	-1.473028	1.269224	1.640037
H	-4.939448	0.671253	0.127629
H	-4.020480	0.988232	-1.310621
H	-3.239749	2.858966	-0.094191
H	-3.582233	2.126438	1.447757
H	-0.696283	-0.994380	1.469844
H	0.443952	-0.259458	0.349155
H	-0.912911	3.433341	0.680146
H	-0.909353	2.796028	-0.936325
H	-3.061751	-0.255262	2.198283
H	-4.383452	-1.209886	1.560082
H	-2.785064	-1.905653	1.640458
H	-2.965567	-2.529598	-0.776490
H	-4.536116	-1.783719	-0.890240
H	-3.289962	-1.312976	-2.019791
H	-1.961106	0.789616	-1.976820
H	-0.288461	-3.521911	1.271949
H	1.132940	1.932052	-1.833559
H	0.730457	2.351119	2.404766
H	3.472698	1.229818	-1.540148
H	3.060124	1.632419	2.698636
H	0.099112	-3.810763	-2.862089
H	-0.410617	-1.325042	-2.138543

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	C22	1.720901
O2	C6	1.425639
O2	H38	0.962903
N3	C11	1.463699
N3	C16	1.326238
N3	N4	1.335622
N4	C21	1.326553
N4	H45	1.022396
N5	C21	1.318315
N5	C16	1.322092
C6	C7	1.559557
C6	C8	1.553127
C6	C11	1.529038
C7	C13	1.532214
C7	C14	1.527271
C7	C9	1.536581
C8	C12	1.534260
C8	C10	1.547162
C8	H23	1.094939
C9	H24	1.090482
C9	C10	1.530440
C9	H25	1.096422
C10	H27	1.089642
C10	H26	1.090858
C11	H28	1.086970
C11	H29	1.090362
C12	C15	1.502820
C12	H31	1.092300
C12	H30	1.093482
C13	H33	1.089986
C13	H32	1.090683
C13	H34	1.092371
C14	H37	1.090119
C14	H36	1.090560
C14	H35	1.091578
C15	C17	1.391279
C15	C18	1.393322
C16	H39	1.079186
C17	C19	1.386868
C17	H40	1.082699
C18	C20	1.385336
C18	H41	1.084259
C19	C22	1.386507
C19	H42	1.081509
C20	C22	1.387632
C20	H43	1.081372
C21	H44	1.078894

Total SCF energy

	Value	Units
Total Energy	-1361.19739153	Eh
Nuclear Repulsion	2064.01117981	Eh
Electronic Energy	-3425.20857134	Eh
One Electron Energy	-5937.95085515	Eh
Two Electron Energy	2512.74228381	Eh
Potential Energy	-2717.67768552	Eh
Kinetic Energy	1356.48029398	Eh
Virial Ratio	2.00347745

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-39.29365	36.89499	-2.39866
y	1.67780	-3.25884	-1.58104
z	-0.07685	-0.88347	-0.96033
μ [Debye]			7.69938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.19739153	Eh
Dispersion correction	-0.0279178	Eh
Final Single Point Energy	-1361.22530934	Eh
Nuclear Repulsion	2064.01117981	Eh

Report data

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