difenoconazole_RS_CONF102_gas

Title:	difenoconazole_RS_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210046
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RS_CONF102_gas
Cl	1.056707	0.670639	-2.130000
Cl	-6.707589	2.304953	-1.430351
O	3.503368	1.061604	-0.541397
O	3.859821	-0.116740	1.311075
O	-2.404266	-0.497329	1.377802
N	3.009306	-2.541605	-0.298651
N	3.490736	-3.185282	0.767896
N	1.662478	-4.223606	-0.015588
C	3.130458	-0.108288	0.124155
C	3.979426	2.007428	0.404535
C	3.566321	-1.296356	-0.744609
C	3.939454	1.227459	1.727084
C	1.631298	-0.157387	0.411296
C	5.364372	2.472244	0.005668
C	0.652688	0.178515	-0.518151
C	1.188347	-0.638558	1.642367
C	-0.701955	0.089737	-0.229431
C	-0.151556	-0.735806	1.958252
C	-1.102576	-0.358398	1.020294
C	1.910979	-3.168846	-0.746263
C	2.656204	-4.187249	0.897464
C	-3.376077	0.177025	0.692941
C	-3.406083	1.564988	0.672863
C	-4.367838	-0.555169	0.061858
C	-4.432275	2.220693	0.014892
C	-5.401570	0.100459	-0.588926
C	-5.426021	1.485110	-0.613832
H	3.294128	2.860832	0.436987
H	4.653760	-1.366303	-0.741291
H	3.235404	-1.123226	-1.767747
H	4.841007	1.350629	2.328379
H	3.073674	1.512073	2.336536
H	6.078993	1.648627	0.039308
H	5.363733	2.882944	-1.003563
H	5.713982	3.253522	0.681669
H	1.920907	-0.953298	2.372569
H	-1.425448	0.358604	-0.986932
H	-0.465623	-1.112581	2.922071
H	1.341397	-2.822845	-1.595570
H	2.771926	-4.925094	1.675821
H	-2.633996	2.135429	1.172912
H	-4.335697	-1.636249	0.086653
H	-4.461935	3.301164	-0.002927
H	-6.180308	-0.466723	-1.079255

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	1.733054
Cl2	C27	1.726633
O3	C10	1.419860
O3	C9	1.396663
O4	C12	1.409353
O4	C9	1.393133
O5	C22	1.366823
O5	C19	1.357023
N6	C11	1.435197
N6	C20	1.341682
N6	N7	1.335521
N7	C21	1.310408
N8	C21	1.349992
N8	C20	1.306965
C9	C11	1.535003
C9	C13	1.527201
C10	C12	1.535931
C10	C14	1.514340
C10	H28	1.094982
C11	H29	1.089691
C11	H30	1.089170
C12	H32	1.096363
C12	H31	1.090653
C13	C16	1.394011
C13	C15	1.390820
C14	H33	1.090944
C14	H35	1.090688
C14	H34	1.089597
C15	C17	1.387912
C16	C18	1.380065
C16	H36	1.081157
C17	C19	1.386771
C17	H37	1.081452
C18	C19	1.388035
C18	H38	1.081455
C20	H39	1.079566
C21	H40	1.078724
C22	C23	1.388432
C22	C24	1.384906
C23	C25	1.384177
C23	H41	1.082391
C24	C26	1.386351
C24	H42	1.081842
C25	C27	1.387050
C25	H43	1.081025
C26	C27	1.385091
C26	H44	1.080995

Total SCF energy

	Value	Units
Total Energy	-2044.66672832	Eh
Nuclear Repulsion	2766.96543176	Eh
Electronic Energy	-4811.63216008	Eh
One Electron Energy	-8304.24030205	Eh
Two Electron Energy	3492.60814197	Eh
Potential Energy	-4083.38903456	Eh
Kinetic Energy	2038.72230624	Eh
Virial Ratio	2.00291576
Dispersion correction	-0.025411086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.68205	-28.31997	0.36208
y	1.14214	0.20831	1.35046
z	11.40146	-11.08260	0.31886
μ [Debye]			3.64507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66672832	Eh
Final Single Point Energy	-2044.69213941
Nuclear Repulsion	2766.96543176	Eh
Dispersion correction	-0.025411086	Eh

Report data

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