metconazole_cis_CONF21_gas

Title:	metconazole_cis_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207789
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
metconazole_cis_CONF21_gas
Cl	5.227031	0.841191	0.298648
O	-1.397047	0.241218	-1.555592
N	-0.501404	-2.179541	-0.127384
N	-0.448790	-2.391597	-1.444993
N	-0.568926	-4.341238	-0.359417
C	-1.585883	0.065098	-0.175166
C	-3.047589	-0.409121	0.125111
C	-1.528745	1.474049	0.475630
C	-3.829203	0.881505	-0.150317
C	-2.978427	2.008813	0.432526
C	-0.485509	-0.834450	0.409568
C	-0.551527	2.464564	-0.167700
C	-3.223895	-0.810456	1.593020
C	-3.565053	-1.542095	-0.756720
C	0.897916	2.083245	-0.069907
C	-0.570637	-3.354711	0.504885
C	1.595604	1.587581	-1.167062
C	1.576448	2.192911	1.141039
C	2.924751	1.206616	-1.063319
C	2.903073	1.813436	1.265356
C	-0.497054	-3.701194	-1.538588
C	3.571097	1.318029	0.156805
H	-1.229326	1.349839	1.522415
H	-4.835106	0.843616	0.273760
H	-3.942630	1.012461	-1.228054
H	-3.047717	2.913981	-0.173081
H	-3.313648	2.284672	1.433695
H	-0.589778	-0.919107	1.490288
H	0.494812	-0.401750	0.211080
H	-0.695617	3.426822	0.333271
H	-0.828627	2.620156	-1.210517
H	-2.860195	-0.057094	2.294331
H	-4.282488	-0.962663	1.810224
H	-2.721736	-1.751310	1.826385
H	-3.414831	-1.336812	-1.815648
H	-3.116302	-2.508531	-0.526392
H	-4.640588	-1.653916	-0.603602
H	-1.156101	-0.611254	-1.949007
H	-0.615132	-3.444908	1.579342
H	1.087079	1.482494	-2.116279
H	1.061080	2.587366	2.009529
H	3.452504	0.821582	-1.924992
H	3.415985	1.907514	2.212674
H	-0.476041	-4.205825	-2.491479

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	C22	1.729049
O2	C6	1.404369
O2	H38	0.969298
N3	C11	1.448392
N3	C16	1.336257
N3	N4	1.335601
N4	C21	1.313824
N5	C21	1.343602
N5	C16	1.311585
C6	C7	1.565770
C6	C8	1.553043
C6	C11	1.536855
C7	C9	1.533785
C7	C13	1.531963
C7	C14	1.526114
C8	C10	1.545771
C8	C12	1.532954
C8	H23	1.095828
C9	C10	1.527858
C9	H24	1.092299
C9	H25	1.091573
C10	H26	1.091279
C10	H27	1.091243
C11	H29	1.089796
C11	H28	1.089034
C12	C15	1.501950
C12	H30	1.094383
C12	H31	1.090165
C13	H34	1.091709
C13	H32	1.091636
C13	H33	1.091313
C14	H37	1.092119
C14	H36	1.090150
C14	H35	1.089053
C15	C18	1.392416
C15	C17	1.391474
C16	H39	1.079154
C17	C19	1.386553
C17	H40	1.081968
C18	C20	1.385420
C18	H41	1.084193
C19	C22	1.385236
C19	H42	1.081321
C20	C22	1.385846
C20	H43	1.081361
C21	H44	1.078469

Total SCF energy

	Value	Units
Total Energy	-1360.82930496	Eh
Nuclear Repulsion	2033.31164279	Eh
Electronic Energy	-3394.14094775	Eh
One Electron Energy	-5898.87503143	Eh
Two Electron Energy	2504.73408369	Eh
Potential Energy	-2716.98028722	Eh
Kinetic Energy	1356.15098227	Eh
Virial Ratio	2.00344971
Dispersion correction	-0.026946375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.80936	36.95728	-0.85208
y	2.63717	-2.06858	0.56859
z	3.92298	-3.12623	0.79675
μ [Debye]			3.29860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.82930496	Eh
Final Single Point Energy	-1360.85625133
Nuclear Repulsion	2033.31164279	Eh
Dispersion correction	-0.026946375	Eh

Report data

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