triticonazole_E_CONF23_water

Title:	triticonazole_E_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432687
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_E_CONF23_water
O	1.214303	0.845210	-1.315471
N	0.681218	-1.850275	-0.550707
N	0.389694	-2.649304	0.479553
N	-1.373243	-2.473904	-0.896684
C	3.523234	0.739856	-0.426542
C	2.049733	0.227692	-0.372452
C	4.101690	0.203145	0.886019
C	1.687260	0.422575	1.090722
C	2.960898	0.320143	1.904164
C	1.991557	-1.267380	-0.718117
C	3.520989	2.271643	-0.392111
C	4.301963	0.276948	-1.649940
C	0.500941	0.617878	1.666024
C	-0.380701	-1.747943	-1.351128
C	-0.848497	-2.989450	0.229576
H	4.990929	0.756886	1.190000
H	4.411506	-0.837992	0.768291
H	3.078326	1.206096	2.530861
H	2.932343	-0.534877	2.581933
H	2.674467	-1.844834	-0.099839
H	2.289691	-1.411907	-1.756846
H	2.933413	2.680621	0.433665
H	4.541060	2.638245	-0.269642
H	3.141555	2.706038	-1.319152
H	4.461528	-0.802017	-1.664624
H	3.798735	0.557664	-2.577387
H	5.289284	0.742095	-1.663657
H	1.179040	1.790053	-1.136445
H	-0.381697	-1.166984	-2.258477
H	-1.393663	-3.649362	0.886448
C	-0.850405	0.712982	1.082826
C	-3.461419	0.838515	0.116018
C	-1.826492	-0.180593	1.524015
C	-1.235146	1.705957	0.183598
C	-2.529352	1.771797	-0.307623
C	-3.123741	-0.133790	1.041437
H	-1.567614	-0.939380	2.251155
H	-0.534118	2.471825	-0.117610
H	-2.805200	2.551791	-1.004187
H	-3.857328	-0.850777	1.383714
Cl	-5.080201	0.905305	-0.504626
H	0.507807	0.661316	2.753770

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.403053
O1	H28	0.962300
N2	N3	1.335990
N2	C14	1.333723
N2	C10	1.443877
N3	C15	1.308168
N4	C15	1.345217
N4	C14	1.310984
C5	C11	1.532176
C5	C12	1.522303
C5	C6	1.560911
C5	C7	1.531498
C6	C8	1.519949
C6	C10	1.535614
C7	H17	1.092617
C7	C9	1.533530
C7	H16	1.090770
C8	C9	1.514706
C8	C13	1.332842
C9	H19	1.091442
C9	H18	1.091536
C10	H20	1.087238
C10	H21	1.090289
C11	H23	1.090844
C11	H22	1.092893
C11	H24	1.091822
C12	H25	1.090799
C12	H26	1.091878
C12	H27	1.091491
C13	H42	1.088635
C13	C31	1.474890
C14	H29	1.077403
C15	H30	1.078967
C31	C34	1.393785
C31	C33	1.394944
C32	C36	1.384126
C32	C35	1.385365
C32	Cl41	1.734968
C33	C36	1.384892
C33	H37	1.082362
C34	C35	1.385858
C34	H38	1.081074
C35	H39	1.081519
C36	H40	1.081376

Solvation input


CPCM Dielectric	-0.03077016Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000
Cl	2.3800

Total SCF energy

	Value	Units
Total Energy	-1359.60797321	Eh
Nuclear Repulsion	2026.97384586	Eh
Electronic Energy	-3386.58181907	Eh
One Electron Energy	-5885.61999279	Eh
Two Electron Energy	2499.03817372	Eh
Potential Energy	-2714.61779142	Eh
Kinetic Energy	1355.00981821	Eh
Virial Ratio	2.00339345
Dispersion correction	-0.026781508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.55115	-37.55924	2.99191
y	5.05456	-3.76147	1.29309
z	1.36790	-1.09086	0.27704
μ [Debye]			8.31457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.60797321	Eh
Final Single Point Energy	-1359.63475472
CPCM Dielectric	-0.03077016	Eh
Nuclear Repulsion	2026.97384586	Eh
Dispersion correction	-0.026781508	Eh

Report data

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