fenbuconazole_CONF47_water

Title:	fenbuconazole_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209196
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF47_water
Cl	6.351142	-1.270639	2.634721
N	-3.509452	1.220996	0.423523
N	-4.513167	0.401046	0.752405
N	-5.188748	1.897265	-0.778498
N	-2.427000	-2.317673	0.173107
C	-1.342257	0.057508	0.035797
C	0.060899	-0.074551	0.667781
C	-2.174535	1.019748	0.918910
C	-1.308166	0.585823	-1.390983
C	1.003871	-0.988327	-0.111254
C	2.345207	-1.073502	0.559021
C	-1.965012	-1.266434	0.088955
C	-0.545864	1.718905	-1.670494
C	-2.083442	0.033771	-2.403660
C	2.597718	-2.036659	1.531747
C	3.354885	-0.167120	0.248228
C	-0.554078	2.280497	-2.937241
C	-2.092364	0.597135	-3.673457
C	-3.924851	2.092989	-0.498380
C	-1.328594	1.720771	-3.945204
C	3.823912	-2.104602	2.176289
C	4.587810	-0.217881	0.881369
C	-5.492168	0.850502	0.012862
C	4.810935	-1.191188	1.842138
H	-0.055190	-0.444074	1.689444
H	0.495638	0.923289	0.753803
H	-2.235465	0.646276	1.939174
H	-1.668977	1.983459	0.950186
H	1.126139	-0.615471	-1.130054
H	0.571954	-1.988657	-0.192844
H	0.058569	2.181415	-0.900374
H	-2.694213	-0.841095	-2.219500
H	1.828936	-2.754215	1.792079
H	3.184689	0.592094	-0.505773
H	0.045777	3.158805	-3.134935
H	-2.701916	0.152455	-4.448720
H	-3.286476	2.855113	-0.917678
H	-1.335086	2.159463	-4.934089
H	4.004264	-2.863531	2.925439
H	5.362603	0.490828	0.622391
H	-6.474684	0.407031	0.051038

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	1.733995
N2	C8	1.438024
N2	N3	1.337133
N2	C19	1.335228
N3	C23	1.306667
N4	C23	1.346858
N4	C19	1.309278
N5	C12	1.151355
C6	C8	1.548703
C6	C7	1.544568
C6	C9	1.521834
C6	C12	1.464060
C7	C10	1.526787
C7	H25	1.092620
C7	H26	1.091825
C8	H28	1.088718
C8	H27	1.088178
C9	C13	1.393953
C9	C14	1.389723
C10	C11	1.501901
C10	H30	1.092643
C10	H29	1.091753
C11	C15	1.391987
C11	C16	1.391966
C13	C17	1.385677
C13	H31	1.082746
C14	C18	1.389188
C14	H32	1.082750
C15	C21	1.386940
C15	H33	1.083367
C16	C22	1.386920
C16	H34	1.083462
C17	C20	1.388941
C17	H35	1.081820
C18	C20	1.385550
C18	H36	1.081816
C19	H37	1.078965
C20	H38	1.081844
C21	C24	1.385712
C21	H39	1.081539
C22	C24	1.385709
C22	H40	1.081500
C23	H41	1.078639

Solvation input


CPCM Dielectric	-0.04109042Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1413.53555923	Eh
Nuclear Repulsion	2015.79197395	Eh
Electronic Energy	-3429.32753318	Eh
One Electron Energy	-5930.74784268	Eh
Two Electron Energy	2501.42030949	Eh
Potential Energy	-2822.29743897	Eh
Kinetic Energy	1408.76187974	Eh
Virial Ratio	2.00338856
Dispersion correction	-0.022441133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.13350	13.70413	1.57064
y	7.38410	-5.13712	2.24698
z	-10.78879	10.32001	-0.46878
μ [Debye]			7.06947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53555923	Eh
Final Single Point Energy	-1413.55800037
CPCM Dielectric	-0.04109042	Eh
Nuclear Repulsion	2015.79197395	Eh
Dispersion correction	-0.022441133	Eh

Report data

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