difenoconazole_RS_CONF36_gas

Title:	difenoconazole_RS_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209992
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_CONF36_gas
Cl	0.991350	0.299004	-2.298548
Cl	-6.849200	2.117095	-1.463930
O	3.483051	0.984153	-0.831842
O	3.885297	0.078194	1.153941
O	-2.372541	-0.284684	1.442081
N	3.148509	-2.527946	0.073512
N	2.032990	-3.201835	-0.222958
N	2.973929	-4.026732	1.637321
C	3.119544	-0.076992	-0.013024
C	3.642444	2.104365	0.017436
C	3.544828	-1.379888	-0.694484
C	4.113151	1.461562	1.335093
C	1.632726	-0.076948	0.329169
C	4.618873	3.080594	-0.593562
C	0.627826	0.072070	-0.622718
C	1.226671	-0.301729	1.641659
C	-0.716851	0.025293	-0.287407
C	-0.104688	-0.348620	2.005353
C	-1.081090	-0.182204	1.034818
C	3.693673	-3.029505	1.192529
C	1.969061	-4.089578	0.737451
C	-3.377229	0.294515	0.722155
C	-4.458004	-0.495096	0.363896
C	-3.362981	1.647435	0.408653
C	-5.533678	0.067105	-0.304886
C	-4.432381	2.207209	-0.269406
C	-5.514125	1.414979	-0.623391
H	2.672226	2.596128	0.166353
H	4.628408	-1.374908	-0.822094
H	3.082892	-1.463225	-1.675440
H	5.179834	1.620267	1.516166
H	3.556943	1.846248	2.195099
H	4.257308	3.449383	-1.552511
H	4.751022	3.940712	0.063334
H	5.593680	2.616934	-0.747447
H	1.977396	-0.449630	2.404768
H	-1.462478	0.133352	-1.063406
H	-0.390945	-0.525627	3.032999
H	4.598418	-2.642614	1.634295
H	1.171511	-4.813876	0.789763
H	-4.460278	-1.547063	0.616122
H	-2.523778	2.267819	0.695683
H	-6.380333	-0.545214	-0.581978
H	-4.426912	3.260022	-0.514473

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	1.729756
Cl2	C27	1.726817
O3	C10	1.414763
O3	C9	1.388751
O4	C12	1.413662
O4	C9	1.404374
O5	C22	1.364977
O5	C19	1.358017
N6	C11	1.436984
N6	C20	1.342000
N6	N7	1.336564
N7	C21	1.309412
N8	C21	1.350361
N8	C20	1.307797
C9	C11	1.530618
C9	C13	1.525688
C10	C12	1.539799
C10	C14	1.509886
C10	H28	1.097875
C11	H29	1.091080
C11	H30	1.087476
C12	H32	1.094057
C12	H31	1.093521
C13	C15	1.392164
C13	C16	1.392134
C14	H35	1.090371
C14	H34	1.090311
C14	H33	1.089182
C15	C17	1.386643
C16	C18	1.380938
C16	H36	1.080647
C17	C19	1.387085
C17	H37	1.081578
C18	C19	1.386720
C18	H38	1.081356
C20	H39	1.078613
C21	H40	1.078624
C22	C24	1.388841
C22	C23	1.385608
C23	C25	1.385790
C23	H41	1.081784
C24	C26	1.384459
C24	H42	1.082370
C25	C27	1.385133
C25	H43	1.080990
C26	C27	1.386760
C26	H44	1.080973

Total SCF energy

	Value	Units
Total Energy	-2044.66918238	Eh
Nuclear Repulsion	2761.39693248	Eh
Electronic Energy	-4806.06611486	Eh
One Electron Energy	-8293.24406883	Eh
Two Electron Energy	3487.17795397	Eh
Potential Energy	-4083.38674208	Eh
Kinetic Energy	2038.71755971	Eh
Virial Ratio	2.00291930
Dispersion correction	-0.025119814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.33317	-27.58778	0.74539
y	4.61089	-3.12160	1.48930
z	10.90997	-10.57732	0.33265
μ [Debye]			4.31678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66918238	Eh
Final Single Point Energy	-2044.69430219
Nuclear Repulsion	2761.39693248	Eh
Dispersion correction	-0.025119814	Eh

Report data

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