difenoconazole_RS_CONF54_gas

Title:	difenoconazole_RS_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209978
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_CONF54_gas
Cl	0.306844	-1.547095	-1.265547
Cl	-7.664891	-0.093137	-0.758448
O	3.059944	-0.575409	-0.769193
O	3.452109	0.784398	0.977597
O	-2.468180	2.510283	-0.063830
N	3.677443	-2.027897	1.522092
N	4.570890	-1.707870	2.463416
N	5.415643	-3.253843	1.074138
C	2.539903	-0.135683	0.446581
C	4.043445	0.349226	-1.202764
C	2.424863	-1.337001	1.400246
C	4.568587	0.881416	0.121746
C	1.182521	0.536619	0.278603
C	5.069538	-0.353068	-2.058161
C	0.140014	-0.023561	-0.457277
C	0.929524	1.758597	0.896329
C	-1.090517	0.602674	-0.585020
C	-0.291371	2.398397	0.795110
C	-1.305024	1.818379	0.048226
C	4.202013	-2.945423	0.696111
C	5.593197	-2.468454	2.158881
C	-3.651991	1.849841	-0.227171
C	-4.024674	0.796873	0.598456
C	-4.514119	2.304806	-1.212181
C	-5.260694	0.196204	0.430238
C	-5.755761	1.711006	-1.372809
C	-6.122132	0.655068	-0.554562
H	3.566009	1.157189	-1.774482
H	1.668713	-2.035674	1.043803
H	2.126762	-0.989244	2.387918
H	5.402014	0.277437	0.499160
H	4.891285	1.922446	0.065278
H	5.834754	0.353974	-2.380767
H	5.558748	-1.156435	-1.505806
H	4.614079	-0.775251	-2.953001
H	1.712519	2.220954	1.479440
H	-1.864436	0.140284	-1.182623
H	-0.459636	3.346401	1.287763
H	3.666719	-3.351065	-0.147910
H	6.498520	-2.465014	2.745575
H	-3.359635	0.444340	1.376194
H	-4.216824	3.128416	-1.847472
H	-5.555024	-0.622823	1.071565
H	-6.431454	2.066722	-2.137924

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	1.732711
Cl2	C27	1.726698
O3	C10	1.417818
O3	C9	1.393524
O4	C12	1.410112
O4	C9	1.400231
O5	C22	1.365384
O5	C19	1.358020
N6	C11	1.435667
N6	C20	1.341370
N6	N7	1.336696
N7	C21	1.310092
N8	C21	1.350936
N8	C20	1.308023
C9	C11	1.538140
C9	C13	1.524038
C10	C12	1.520963
C10	C14	1.509234
C10	H28	1.098913
C11	H29	1.089476
C11	H30	1.088713
C12	H31	1.096281
C12	H32	1.091360
C13	C15	1.393607
C13	C16	1.392416
C14	H34	1.090789
C14	H33	1.090660
C14	H35	1.089229
C15	C17	1.386613
C16	C18	1.382090
C16	H36	1.080219
C17	C19	1.387427
C17	H37	1.081612
C18	C19	1.386272
C18	H38	1.081541
C20	H39	1.078636
C21	H40	1.078810
C22	C23	1.388990
C22	C24	1.385822
C23	C25	1.384502
C23	H41	1.082327
C24	C26	1.385668
C24	H42	1.081810
C25	C27	1.386529
C25	H43	1.081081
C26	C27	1.385193
C26	H44	1.080970

Total SCF energy

	Value	Units
Total Energy	-2044.67070255	Eh
Nuclear Repulsion	2710.45342857	Eh
Electronic Energy	-4755.12413112	Eh
One Electron Energy	-8190.98166298	Eh
Two Electron Energy	3435.85753186	Eh
Potential Energy	-4083.38786912	Eh
Kinetic Energy	2038.71716657	Eh
Virial Ratio	2.00292024
Dispersion correction	-0.024743916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.09757	-32.44393	-0.34636
y	5.82353	-4.70305	1.12048
z	0.83475	-1.36728	-0.53253
μ [Debye]			3.27391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.67070255	Eh
Final Single Point Energy	-2044.69544647
Nuclear Repulsion	2710.45342857	Eh
Dispersion correction	-0.024743916	Eh

Report data

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