fenbuconazole_CONF29_gas

Title:	fenbuconazole_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437687
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF29_gas
Cl	5.607575	0.115156	3.089744
N	-2.574744	0.691156	0.466718
N	-1.817038	1.078015	1.501471
N	-2.980339	2.814452	0.692713
N	-1.601887	-3.428582	-1.694424
C	-1.406223	-0.899569	-1.056275
C	-0.006027	-0.671488	-0.449274
C	-2.543325	-0.658253	-0.019858
C	-1.674791	-0.022929	-2.276458
C	0.359403	-1.603662	0.706426
C	1.674029	-1.200718	1.313201
C	-1.510661	-2.312508	-1.433860
C	-1.104220	1.240463	-2.392259
C	-2.580590	-0.435633	-3.251181
C	1.729778	-0.143303	2.217339
C	2.858935	-1.838756	0.968051
C	-1.429291	2.068777	-3.456927
C	-2.905020	0.391229	-4.314652
C	-3.257603	1.745672	-0.006560
C	-2.330806	1.649079	-4.420931
C	2.932852	0.266538	2.766686
C	4.072790	-1.441030	1.508369
C	-2.093545	2.355446	1.599539
C	4.101046	-0.387836	2.406750
H	0.058459	0.355352	-0.091173
H	0.732603	-0.770834	-1.247870
H	-3.502734	-0.877849	-0.488261
H	-2.437163	-1.324304	0.834613
H	0.406240	-2.638615	0.360465
H	-0.409448	-1.562539	1.480543
H	-0.402787	1.601215	-1.653244
H	-3.033541	-1.418216	-3.194152
H	0.813404	0.365148	2.495154
H	2.839652	-2.666124	0.268677
H	-0.974881	3.047947	-3.525648
H	-3.605547	0.047234	-5.063865
H	-3.931751	1.682630	-0.847207
H	-2.582569	2.295596	-5.250844
H	2.963512	1.085215	3.472427
H	4.987503	-1.948770	1.235385
H	-1.645339	2.977459	2.358472

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	C24	1.728905
N2	C19	1.342495
N2	N3	1.339587
N2	C8	1.434799
N3	C23	1.310688
N4	C19	1.306962
N4	C23	1.348860
N5	C12	1.149712
C6	C7	1.543055
C6	C12	1.466245
C6	C8	1.557368
C6	C9	1.526261
C7	C10	1.529094
C7	H26	1.092337
C7	H25	1.089401
C8	H28	1.088584
C8	H27	1.089995
C9	C14	1.393155
C9	C13	1.391086
C10	H29	1.092250
C10	C11	1.502924
C10	H30	1.091824
C11	C16	1.389325
C11	C15	1.392372
C13	H31	1.080876
C13	C17	1.387549
C14	C18	1.385614
C14	H32	1.083460
C15	H33	1.084179
C15	C21	1.384608
C16	C22	1.386930
C16	H34	1.083528
C17	C20	1.384984
C17	H35	1.081658
C18	H36	1.081846
C18	C20	1.386796
C19	H37	1.079415
C20	H38	1.081723
C21	C24	1.386520
C21	H39	1.081315
C22	C24	1.384595
C22	H40	1.081212
C23	H41	1.078781

Total SCF energy

	Value	Units
Total Energy	-1413.51407648	Eh
Nuclear Repulsion	2041.58709043	Eh
Electronic Energy	-3455.10116691	Eh
One Electron Energy	-5982.43102122	Eh
Two Electron Energy	2527.32985430	Eh
Potential Energy	-2822.25393658	Eh
Kinetic Energy	1408.73986010	Eh
Virial Ratio	2.00338900
Dispersion correction	-0.022971373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.78117	15.95914	-0.82203
y	0.18626	0.32310	0.50936
z	-12.40483	11.64470	-0.76013
μ [Debye]			3.12648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.51407648	Eh
Final Single Point Energy	-1413.53704785
Nuclear Repulsion	2041.58709043	Eh
Dispersion correction	-0.022971373	Eh

Report data

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