fenbuconazole_CONF10_gas

Title:	fenbuconazole_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437695
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_CONF10_gas
Cl	5.119628	0.789013	-0.179471
N	-3.474397	0.689935	0.364936
N	-4.486738	0.145399	-0.319039
N	-4.147641	2.263540	-0.972073
N	-2.358950	-2.628638	-1.012755
C	-1.510752	-0.822393	0.675390
C	-0.813614	-1.617501	1.805343
C	-2.723547	-0.087461	1.305444
C	-0.626518	0.208365	-0.014896
C	0.353402	-2.520987	1.392278
C	1.594664	-1.773140	0.992375
C	-2.004928	-1.808624	-0.289236
C	0.170408	1.056801	0.749422
C	-0.653839	0.382324	-1.392523
C	2.406080	-1.189901	1.959679
C	1.929824	-1.590531	-0.343774
C	0.953869	2.025814	0.147297
C	0.122419	1.361302	-1.996560
C	-3.280536	1.955290	-0.045500
C	0.935771	2.179598	-1.231865
C	3.497828	-0.411560	1.611620
C	3.013329	-0.810886	-0.712442
C	-4.860174	1.123134	-1.105049
C	3.785609	-0.214793	0.270759
H	-1.575876	-2.240926	2.280146
H	-0.479129	-0.915849	2.573620
H	-3.404200	-0.802481	1.766030
H	-2.347369	0.573842	2.087156
H	0.036009	-3.190199	0.589895
H	0.577314	-3.164799	2.246138
H	0.209609	0.955274	1.826632
H	-1.280076	-0.247617	-2.011223
H	2.180800	-1.335830	3.010295
H	1.320687	-2.042773	-1.116831
H	1.588071	2.655502	0.756983
H	0.086397	1.480329	-3.071166
H	-2.506381	2.594609	0.351236
H	1.550791	2.934405	-1.702947
H	4.117901	0.039547	2.374074
H	3.247280	-0.658988	-1.756835
H	-5.679797	1.013281	-1.797514

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	1.729144
N2	N3	1.337601
N2	C19	1.344308
N2	C8	1.432716
N3	C23	1.308905
N4	C19	1.305920
N4	C23	1.351263
N5	C12	1.149450
C6	C8	1.551762
C6	C12	1.465389
C6	C7	1.547576
C6	C9	1.523426
C7	H26	1.092907
C7	H25	1.093225
C7	C10	1.532591
C8	H27	1.089349
C8	H28	1.090828
C9	C14	1.388836
C9	C13	1.392522
C10	H30	1.092569
C10	C11	1.503306
C10	H29	1.091971
C11	C16	1.389594
C11	C15	1.390770
C13	C17	1.383962
C13	H31	1.082694
C14	H32	1.082492
C14	C18	1.387745
C15	C21	1.385234
C15	H33	1.084362
C16	C22	1.384827
C16	H34	1.083138
C17	H35	1.081867
C17	C20	1.387827
C18	H36	1.081778
C18	C20	1.384163
C19	H37	1.079557
C20	H38	1.081620
C21	C24	1.385440
C21	H39	1.081353
C22	C24	1.385073
C22	H40	1.081001
C23	H41	1.078590

Total SCF energy

	Value	Units
Total Energy	-1413.50743309	Eh
Nuclear Repulsion	2164.64731064	Eh
Electronic Energy	-3578.15474373	Eh
One Electron Energy	-6228.87912832	Eh
Two Electron Energy	2650.72438459	Eh
Potential Energy	-2822.27247975	Eh
Kinetic Energy	1408.76504666	Eh
Virial Ratio	2.00336634
Dispersion correction	-0.027740123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.33617	10.26680	0.93062
y	-3.32871	3.68234	0.35362
z	7.23343	-5.56754	1.66589
μ [Debye]			4.93286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.50743309	Eh
Final Single Point Energy	-1413.53517321
Nuclear Repulsion	2164.64731064	Eh
Dispersion correction	-0.027740123	Eh

Report data

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