difenoconazole_RS_CONF5_gas

Title:	difenoconazole_RS_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438388
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RS_CONF5_gas
Cl	2.508456	0.211733	-2.712356
Cl	-6.949069	-0.768073	0.672749
O	4.209109	0.401262	-0.308830
O	3.351426	0.088224	1.714427
O	-1.997953	1.744530	-1.188870
N	2.048424	-2.329103	0.758475
N	0.951557	-2.649837	0.065132
N	0.670459	-3.125708	2.238237
C	3.128672	-0.164034	0.351387
C	4.499020	1.611263	0.366000
C	3.164579	-1.678542	0.127509
C	4.092333	1.288806	1.814695
C	1.787164	0.418164	-0.083195
C	5.954070	1.967961	0.179667
C	1.424566	0.585471	-1.417047
C	0.824304	0.711738	0.878676
C	0.159510	1.022532	-1.777405
C	-0.442535	1.151453	0.545104
C	-0.772794	1.299479	-0.793595
C	1.859688	-2.612824	2.056352
C	0.155982	-3.126022	0.990519
C	-3.115419	1.118321	-0.720495
C	-4.270169	1.882343	-0.626574
C	-3.141407	-0.231073	-0.390415
C	-5.453007	1.300688	-0.204043
C	-4.325060	-0.808251	0.040797
C	-5.475975	-0.043236	0.133546
H	3.866901	2.416257	-0.031047
H	4.098602	-2.075368	0.528257
H	3.122251	-1.904361	-0.935816
H	4.958683	1.114658	2.459033
H	3.490924	2.089186	2.254922
H	6.185709	2.893501	0.707477
H	6.603737	1.182679	0.567286
H	6.187795	2.120756	-0.873125
H	1.068743	0.578590	1.922936
H	-0.105435	1.135577	-2.819590
H	-1.166687	1.364532	1.320294
H	2.605521	-2.432563	2.814259
H	-0.829876	-3.496580	0.756733
H	-4.241170	2.931379	-0.889429
H	-2.249411	-0.839911	-0.467110
H	-6.352724	1.895652	-0.131548
H	-4.348041	-1.857844	0.298859

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	C15	1.729833
Cl2	C27	1.728044
O3	C9	1.386647
O3	C10	1.415467
O4	C9	1.403970
O4	C12	1.414353
O5	C19	1.362104
O5	C22	1.363907
N6	C20	1.341866
N6	C11	1.437759
N6	N7	1.336679
N7	C21	1.309974
N8	C21	1.349625
N8	C20	1.307822
C9	C13	1.525601
C9	C11	1.531387
C10	C14	1.509677
C10	H28	1.097832
C10	C12	1.538860
C11	H29	1.091086
C11	H30	1.087863
C12	H31	1.093646
C12	H32	1.093664
C13	C15	1.392347
C13	C16	1.392293
C14	H34	1.090405
C14	H35	1.089195
C14	H33	1.090351
C15	C17	1.386091
C16	H36	1.080721
C16	C18	1.381847
C17	C19	1.383392
C17	H37	1.081261
C18	H38	1.081997
C18	C19	1.386758
C20	H39	1.078510
C21	H40	1.078835
C22	C23	1.387803
C22	C24	1.389422
C23	C25	1.384182
C23	H41	1.081855
C24	H42	1.082692
C24	C26	1.385681
C25	H43	1.081077
C25	C27	1.385866
C26	H44	1.081096
C26	C27	1.385083

Total SCF energy

	Value	Units
Total Energy	-2044.66909153	Eh
Nuclear Repulsion	2784.68663916	Eh
Electronic Energy	-4829.35573069	Eh
One Electron Energy	-8339.72864640	Eh
Two Electron Energy	3510.37291571	Eh
Potential Energy	-4083.38903926	Eh
Kinetic Energy	2038.71994773	Eh
Virial Ratio	2.00291808
Dispersion correction	-0.025845293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.32312	-25.76567	1.55745
y	8.13086	-6.81872	1.31214
z	9.80169	-9.50607	0.29563
μ [Debye]			5.23065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66909153	Eh
Final Single Point Energy	-2044.69493683
Nuclear Repulsion	2784.68663916	Eh
Dispersion correction	-0.025845293	Eh

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