difenoconazole_RR_CONF2_gas

Title:	difenoconazole_RR_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210251
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_RR_CONF2_gas
Cl	1.054494	-1.493881	2.084087
Cl	-6.950469	0.032856	1.021990
O	3.762654	-1.086293	1.015665
O	4.121827	0.276078	-0.696700
O	-1.954951	-0.803898	-1.914522
N	2.510604	2.317890	0.659259
N	1.214958	2.577194	0.861531
N	2.073330	4.004355	-0.639829
C	3.209499	-0.013314	0.323947
C	4.488186	-1.884168	0.093508
C	3.148614	1.186312	1.274424
C	4.616679	-0.969076	-1.140205
C	1.831116	-0.315706	-0.257080
C	3.791537	-3.198263	-0.195423
C	0.812395	-0.931728	0.466426
C	1.516586	0.128108	-1.537856
C	-0.454745	-1.110287	-0.063057
C	0.255883	-0.024534	-2.084338
C	-0.733534	-0.642480	-1.338776
C	3.005004	3.174758	-0.247041
C	0.997777	3.594293	0.065176
C	-3.085704	-0.594533	-1.180228
C	-4.176344	-1.407028	-1.451365
C	-3.185201	0.418636	-0.234466
C	-5.370822	-1.209597	-0.778947
C	-4.377382	0.607234	0.444745
C	-5.465547	-0.206461	0.171871
H	5.467533	-2.079569	0.540107
H	4.163012	1.452466	1.575519
H	2.581395	0.928462	2.166141
H	5.646308	-0.835187	-1.472605
H	4.028537	-1.354608	-1.982142
H	3.662186	-3.780739	0.715778
H	4.385441	-3.794468	-0.890437
H	2.808667	-3.039750	-0.640768
H	2.273456	0.634048	-2.120689
H	-1.217333	-1.600391	0.527240
H	0.035402	0.343363	-3.077080
H	4.031409	3.155735	-0.578300
H	0.030238	4.066211	-0.003952
H	-4.090217	-2.190138	-2.192784
H	-2.341499	1.062383	-0.020090
H	-6.221970	-1.841661	-0.990345
H	-4.457319	1.393175	1.182666

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	1.729582
Cl2	C27	1.727706
O3	C10	1.418934
O3	C9	1.391308
O4	C12	1.411377
O4	C9	1.399218
O5	C22	1.364413
O5	C19	1.359926
N6	C11	1.437343
N6	C20	1.341653
N6	N7	1.336731
N7	C21	1.309900
N8	C21	1.349814
N8	C20	1.307872
C9	C11	1.531736
C9	C13	1.526097
C10	C12	1.541412
C10	C14	1.515139
C10	H28	1.093962
C11	H29	1.091100
C11	H30	1.087834
C12	H32	1.096998
C12	H31	1.090207
C13	C15	1.393103
C13	C16	1.391505
C14	H34	1.091433
C14	H35	1.090638
C14	H33	1.089173
C15	C17	1.384875
C16	C18	1.382503
C16	H36	1.080982
C17	C19	1.387093
C17	H37	1.081755
C18	C19	1.384437
C18	H38	1.081433
C20	H39	1.078704
C21	H40	1.078711
C22	C24	1.389560
C22	C23	1.386780
C23	C25	1.384884
C23	H41	1.081842
C24	C26	1.384988
C24	H42	1.082682
C25	C27	1.385391
C25	H43	1.081040
C26	C27	1.385880
C26	H44	1.081028

Total SCF energy

	Value	Units
Total Energy	-2044.66816073	Eh
Nuclear Repulsion	2800.65814739	Eh
Electronic Energy	-4845.32630811	Eh
One Electron Energy	-8371.74191407	Eh
Two Electron Energy	3526.41560596	Eh
Potential Energy	-4083.39142547	Eh
Kinetic Energy	2038.72326475	Eh
Virial Ratio	2.00291599
Dispersion correction	-0.026540943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.60202	-26.22435	1.37767
y	-4.98878	3.78613	-1.20265
z	-10.91866	10.38205	-0.53661
μ [Debye]			4.84430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66816073	Eh
Final Single Point Energy	-2044.69470167
Nuclear Repulsion	2800.65814739	Eh
Dispersion correction	-0.026540943	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License