oxpoconazole_CONF160_gas

Title:	oxpoconazole_CONF160_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212392
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF160_gas
Cl	-4.869175	0.713854	-2.561262
O	2.561393	1.626040	0.220192
O	1.884715	-2.433181	-1.382686
N	2.399063	-0.589396	-0.162480
N	0.928528	-2.238427	0.664628
N	-0.955322	-2.878354	1.611523
C	2.078877	0.467872	0.849192
C	3.293228	-0.038449	-1.207271
C	3.693191	1.267123	-0.522116
C	0.579357	0.652247	1.078514
C	2.837715	0.245474	2.158584
C	4.510534	-0.913558	-1.468207
C	2.537013	0.273242	-2.500303
C	0.191743	1.995631	1.687996
C	1.780493	-1.767655	-0.383055
C	-1.285761	2.008460	2.099921
C	-2.215638	1.689945	0.962026
C	1.250851	-2.641477	1.936514
C	-0.411051	-2.427840	0.521194
C	-2.508741	2.649734	-0.002359
C	-2.765623	0.420387	0.811993
C	0.071285	-3.027603	2.499166
C	-3.321777	2.360121	-1.085865
C	-3.580619	0.111677	-0.266967
C	-3.853540	1.086374	-1.212029
H	4.576912	1.128942	0.116154
H	3.913890	2.061337	-1.235482
H	0.217743	-0.136759	1.739668
H	0.058511	0.535167	0.125273
H	2.821508	1.161190	2.748898
H	3.880245	-0.022122	1.986416
H	2.383036	-0.538550	2.758141
H	5.014284	-1.175420	-0.536779
H	5.223051	-0.368618	-2.090320
H	4.250519	-1.830891	-1.989827
H	3.207261	0.774664	-3.200522
H	2.166131	-0.626286	-2.983458
H	1.694781	0.939680	-2.310811
H	0.792577	2.211837	2.575343
H	0.385044	2.801506	0.978099
H	-1.528979	2.990966	2.511931
H	-1.439474	1.289216	2.908575
H	2.264422	-2.667517	2.295642
H	-0.925746	-2.188627	-0.396606
H	-2.096469	3.647711	0.092156
H	-2.550082	-0.353583	1.539638
H	-0.088638	-3.422445	3.489698
H	-3.543644	3.118003	-1.824544
H	-4.001721	-0.879479	-0.366148

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	C25	1.729368
O2	C7	1.403501
O2	C9	1.400289
O3	C15	1.205425
N4	C7	1.497937
N4	C8	1.481439
N4	C15	1.348917
N5	C15	1.430074
N5	C18	1.372602
N5	C19	1.360486
N6	C22	1.365323
N6	C19	1.299235
C7	C11	1.529642
C7	C10	1.528117
C8	C13	1.530014
C8	C9	1.527719
C8	C12	1.521755
C9	H26	1.098838
C9	H27	1.090126
C10	C14	1.525252
C10	H29	1.092546
C10	H28	1.091064
C11	H31	1.090008
C11	H30	1.089619
C11	H32	1.086690
C12	H34	1.091634
C12	H33	1.090823
C12	H35	1.086828
C13	H36	1.091313
C13	H38	1.090597
C13	H37	1.086344
C14	C16	1.533905
C14	H39	1.093221
C14	H40	1.091217
C16	C17	1.503638
C16	H42	1.093097
C16	H41	1.092806
C17	C20	1.391813
C17	C21	1.391679
C18	C22	1.362735
C18	H43	1.075629
C19	H44	1.079116
C20	C23	1.385240
C20	H45	1.083909
C21	C24	1.386966
C21	H46	1.083953
C22	H47	1.078253
C23	C25	1.386045
C23	H48	1.081322
C24	C25	1.384797
C24	H49	1.081459

Total SCF energy

	Value	Units
Total Energy	-1513.49208044	Eh
Nuclear Repulsion	2476.26132881	Eh
Electronic Energy	-3989.75340925	Eh
One Electron Energy	-6989.49057177	Eh
Two Electron Energy	2999.73716253	Eh
Potential Energy	-3021.68932096	Eh
Kinetic Energy	1508.19724052	Eh
Virial Ratio	2.00351071
Dispersion correction	-0.030540548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.03705	-30.09242	1.94463
y	7.27933	-5.96742	1.31190
z	11.76694	-10.97562	0.79132
μ [Debye]			6.29262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49208044	Eh
Final Single Point Energy	-1513.52262098
Nuclear Repulsion	2476.26132881	Eh
Dispersion correction	-0.030540548	Eh

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