fenbuconazole_CONF42_gas

Title:	fenbuconazole_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466527
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
fenbuconazole_CONF42_gas
Cl	-4.973790	-0.516893	2.134930
N	0.010577	1.621829	-1.507063
N	0.136102	2.599234	-0.596062
N	0.296450	3.403134	-2.611441
N	1.936012	-0.284689	-3.599530
C	1.169120	-0.562978	-1.113857
C	0.906509	-2.080152	-0.881792
C	-0.160678	0.231391	-1.088778
C	2.226923	-0.029941	-0.155170
C	0.474657	-2.501503	0.521409
C	-0.890530	-2.025279	0.940250
C	1.647447	-0.435309	-2.496176
C	1.883338	0.547653	1.062834
C	3.574733	-0.203251	-0.458510
C	-2.018736	-2.326562	0.179532
C	-1.066014	-1.275892	2.099114
C	2.867336	0.952663	1.952576
C	4.556723	0.199216	0.432355
C	0.103916	2.093532	-2.731719
C	4.206234	0.780315	1.641233
C	-3.274690	-1.868436	0.539893
C	-2.316886	-0.808349	2.475530
C	0.312542	3.680672	-1.277662
C	-3.417961	-1.098652	1.685902
H	1.840396	-2.593083	-1.118787
H	0.179674	-2.424802	-1.622633
H	-0.884002	-0.233582	-1.757681
H	-0.608218	0.257977	-0.099896
H	1.223692	-2.186944	1.250096
H	0.493040	-3.594606	0.534101
H	0.849822	0.692763	1.344822
H	3.874660	-0.654679	-1.396887
H	-1.927862	-2.946919	-0.705043
H	-0.213242	-1.061722	2.732376
H	2.581574	1.402486	2.893862
H	5.598152	0.056090	0.178713
H	0.043340	1.534743	-3.651757
H	4.972257	1.095071	2.336601
H	-4.141406	-2.119609	-0.056031
H	-2.435391	-0.232682	3.383232
H	0.448257	4.664911	-0.861035
H	0.412428	4.056009	-3.374558

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	C24	1.720661
N2	C19	1.315674
N2	C8	1.462056
N2	N3	1.342013
N3	C23	1.290433
N4	H42	1.010962
N4	C23	1.362444
N4	C19	1.329133
N5	C12	1.150368
C6	C9	1.523862
C6	C7	1.557124
C6	C12	1.468299
C6	C8	1.549198
C7	C10	1.527418
C7	H25	1.091517
C7	H26	1.093580
C8	H28	1.085765
C8	H27	1.089417
C9	C13	1.391114
C9	C14	1.392352
C10	H29	1.091323
C10	H30	1.093331
C10	C11	1.505308
C11	C16	1.391165
C11	C15	1.393669
C13	H31	1.081078
C13	C17	1.387057
C14	H32	1.083649
C14	C18	1.385613
C15	H33	1.084239
C15	C21	1.384615
C16	H34	1.083563
C16	C22	1.387432
C17	C20	1.385383
C17	H35	1.081675
C18	H36	1.081385
C18	C20	1.386328
C19	H37	1.078139
C20	H38	1.081388
C21	H39	1.081393
C21	C24	1.387959
C22	C24	1.385696
C22	H40	1.081369
C23	H41	1.077369

Total SCF energy

	Value	Units
Total Energy	-1413.88362199	Eh
Nuclear Repulsion	2132.56017152	Eh
Electronic Energy	-3546.44379352	Eh
One Electron Energy	-6143.48742074	Eh
Two Electron Energy	2597.04362723	Eh
Potential Energy	-2822.95380465	Eh
Kinetic Energy	1409.07018266	Eh
Virial Ratio	2.00341604

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	18.28498	-17.37131	0.91367
y	-3.25754	6.62484	3.36731
z	-2.86571	0.41029	-2.45542
μ [Debye]			10.84446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.88362199	Eh
Dispersion correction	-0.02496233	Eh
Final Single Point Energy	-1413.90858433	Eh
Nuclear Repulsion	2132.56017152	Eh

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