oxpoconazole_CONF294_gas

Title:	oxpoconazole_CONF294_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212305
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_CONF294_gas
Cl	-6.145164	1.653280	-1.558188
O	2.371608	1.677097	0.045660
O	2.473487	-1.719097	2.373771
N	2.200286	-0.526302	0.457768
N	1.811118	-2.843966	0.522233
N	1.880674	-4.975266	-0.037487
C	2.380592	0.788972	1.133525
C	2.425973	-0.396148	-1.003739
C	3.000912	1.027562	-1.020507
C	1.219146	1.125054	2.067602
C	3.713839	0.902342	1.877191
C	3.446209	-1.380716	-1.561533
C	1.142420	-0.426205	-1.832212
C	-0.184166	1.076421	1.466423
C	2.196520	-1.654458	1.201337
C	-0.617191	2.346240	0.727033
C	-1.997932	2.211107	0.150512
C	0.617546	-3.123382	-0.101814
C	2.515183	-4.011534	0.554061
C	-3.124217	2.256713	0.968040
C	-2.190992	1.994094	-1.209319
C	0.689699	-4.439703	-0.439161
C	-4.398904	2.087360	0.454029
C	-3.458598	1.821535	-1.744369
C	-4.558503	1.866935	-0.905232
H	4.093368	1.010818	-0.905908
H	2.769696	1.557307	-1.945078
H	1.412758	2.119914	2.481039
H	1.274804	0.439527	2.913714
H	4.553770	0.574152	1.263980
H	3.722706	0.314320	2.789543
H	3.877831	1.948337	2.137859
H	3.770503	-1.038142	-2.545973
H	3.041150	-2.382108	-1.692942
H	4.331676	-1.443120	-0.927397
H	1.365378	-0.115818	-2.854448
H	0.713391	-1.422687	-1.892476
H	0.388845	0.252886	-1.433650
H	-0.284995	0.212360	0.803987
H	-0.893529	0.894336	2.277841
H	0.093674	2.580543	-0.064205
H	-0.587187	3.188899	1.424503
H	-0.172910	-2.398971	-0.188610
H	3.490193	-4.076042	1.011585
H	-3.007609	2.433383	2.031009
H	-1.334503	1.967198	-1.872637
H	-0.059810	-5.034304	-0.936384
H	-5.262720	2.128948	1.103070
H	-3.589188	1.657278	-2.805126

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	1.729015
O2	C7	1.404385
O2	C9	1.398081
O3	C15	1.206437
N4	C7	1.489666
N4	C8	1.484546
N4	C15	1.351164
N5	C15	1.422901
N5	C18	1.375544
N5	C19	1.363795
N6	C22	1.366232
N6	C19	1.296653
C7	C11	1.530830
C7	C10	1.527877
C8	C9	1.535508
C8	C13	1.527998
C8	C12	1.523611
C9	H26	1.098578
C9	H27	1.090377
C10	C14	1.527438
C10	H28	1.094606
C10	H29	1.090390
C11	H30	1.090514
C11	H32	1.090388
C11	H31	1.085465
C12	H33	1.091625
C12	H35	1.090905
C12	H34	1.088176
C13	H36	1.091337
C13	H38	1.089904
C13	H37	1.086588
C14	C16	1.531877
C14	H39	1.093430
C14	H40	1.093046
C16	C17	1.502359
C16	H42	1.094275
C16	H41	1.089167
C17	C20	1.392462
C17	C21	1.390506
C18	C22	1.360776
C18	H43	1.075698
C19	H44	1.078950
C20	C23	1.384816
C20	H45	1.083842
C21	C24	1.386680
C21	H46	1.083646
C22	H47	1.078214
C23	C25	1.386236
C23	H48	1.081278
C24	C25	1.384198
C24	H49	1.081314

Total SCF energy

	Value	Units
Total Energy	-1513.49095032	Eh
Nuclear Repulsion	2413.64335629	Eh
Electronic Energy	-3927.13430660	Eh
One Electron Energy	-6863.75741257	Eh
Two Electron Energy	2936.62310597	Eh
Potential Energy	-3021.68708338	Eh
Kinetic Energy	1508.19613307	Eh
Virial Ratio	2.00351070
Dispersion correction	-0.029853691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.59845	-29.71336	0.88508
y	3.04302	-1.63070	1.41233
z	1.92944	-2.54698	-0.61755
μ [Debye]			4.51797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49095032	Eh
Final Single Point Energy	-1513.52080401
Nuclear Repulsion	2413.64335629	Eh
Dispersion correction	-0.029853691	Eh

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