diniconazole_E_CONF9_gas

Title:	diniconazole_E_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209793
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diniconazole_E_CONF9_gas
Cl	1.354774	-1.744179	2.354181
Cl	5.528117	0.412244	-0.217000
O	-1.772655	1.674120	1.301381
N	-2.602834	-0.842021	-0.046653
N	-3.553309	-0.450663	0.812241
N	-4.323931	-2.095298	-0.493216
C	-1.902480	2.064578	-1.127950
C	-1.277377	1.270360	0.053890
C	-1.573445	3.542839	-0.892137
C	-3.422168	1.924729	-1.245715
C	-1.260581	1.630179	-2.444658
C	-1.319467	-0.241356	-0.056642
C	-0.270686	-1.064738	-0.062731
C	1.145429	-0.669492	-0.111790
C	-3.087292	-1.827362	-0.821515
C	1.992542	-0.961738	0.957369
C	1.710078	-0.054727	-1.225256
C	-4.564099	-1.227902	0.509284
C	3.337136	-0.632161	0.937436
C	3.050989	0.285803	-1.271595
C	3.855938	-0.003963	-0.182673
H	-0.214255	1.531838	0.058417
H	-1.938863	4.150552	-1.722112
H	-2.029814	3.915638	0.023526
H	-0.495829	3.705453	-0.816512
H	-3.789552	2.633085	-1.990828
H	-3.933399	2.154738	-0.311388
H	-3.739823	0.935522	-1.575641
H	-1.411334	0.568545	-2.653989
H	-0.187258	1.828435	-2.448140
H	-1.691115	2.187527	-3.278093
H	-0.457247	-2.131028	0.027918
H	-2.616827	1.230184	1.460796
H	-2.511430	-2.290598	-1.607443
H	1.084704	0.146844	-2.083090
H	-5.504413	-1.167796	1.033791
H	3.967770	-0.859627	1.784907
H	3.465703	0.763452	-2.147830

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	C16	1.723382
Cl2	C21	1.723540
O3	C8	1.401626
O3	H33	0.967015
N4	C12	1.417014
N4	C15	1.343878
N4	N5	1.339501
N5	C18	1.310565
N6	C18	1.347243
N6	C15	1.307228
C7	C8	1.555083
C7	C9	1.532686
C7	C10	1.530646
C7	C11	1.527893
C8	C12	1.516336
C8	H22	1.094815
C9	H25	1.092437
C9	H23	1.091652
C9	H24	1.088894
C10	H26	1.091757
C10	H28	1.090085
C10	H27	1.089600
C11	H29	1.092526
C11	H30	1.091485
C11	H31	1.091151
C12	C13	1.333393
C13	C14	1.471057
C13	H32	1.086276
C14	C16	1.395030
C14	C17	1.391607
C15	H34	1.078836
C16	C19	1.384540
C17	C20	1.384251
C17	H35	1.080557
C18	H36	1.078383
C19	C21	1.385075
C19	H37	1.080577
C20	C21	1.384795
C20	H38	1.080705

Total SCF energy

	Value	Units
Total Energy	-1741.77492200	Eh
Nuclear Repulsion	1963.21539587	Eh
Electronic Energy	-3704.99031787	Eh
One Electron Energy	-6288.15483952	Eh
Two Electron Energy	2583.16452165	Eh
Potential Energy	-3478.68378781	Eh
Kinetic Energy	1736.90886581	Eh
Virial Ratio	2.00280156
Dispersion correction	-0.022292503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.11240	30.41336	0.30096
y	19.90202	-19.91417	-0.01216
z	-18.09471	17.12532	-0.96939
μ [Debye]			2.58020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.774922	Eh
Final Single Point Energy	-1741.7972145
Nuclear Repulsion	1963.21539587	Eh
Dispersion correction	-0.022292503	Eh

Report data

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