oxpoconazole_CONF32_gas

Title:	oxpoconazole_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212298
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_CONF32_gas
Cl	-5.200693	-0.839021	1.368008
O	3.007188	1.626241	0.533933
O	2.621530	-2.076444	-1.796977
N	2.610211	-0.470584	-0.193175
N	0.663909	-1.702545	-0.732650
N	-1.422406	-2.135329	-1.302424
C	1.962201	0.688491	0.501036
C	4.070972	-0.243553	-0.296358
C	4.203532	0.915466	0.689620
C	0.815002	1.297921	-0.298471
C	1.541418	0.348985	1.936933
C	4.880971	-1.449361	0.156577
C	4.497013	0.227306	-1.688990
C	0.349959	2.654567	0.223458
C	2.044293	-1.433086	-0.954514
C	-0.987873	3.075991	-0.399241
C	-2.105838	2.153136	-0.000248
C	0.003482	-2.044484	0.424768
C	-0.248183	-1.803427	-1.741889
C	-2.655754	2.224259	1.277636
C	-2.561063	1.152996	-0.851014
C	-1.277867	-2.301428	0.046417
C	-3.615999	1.321063	1.700420
C	-3.517094	0.234326	-0.445665
C	-4.034551	0.322778	0.833574
H	4.337386	0.554973	1.719350
H	5.039718	1.572771	0.450175
H	-0.028784	0.609840	-0.278063
H	1.123702	1.399729	-1.343601
H	2.218632	-0.366878	2.402781
H	0.534347	-0.058676	1.976869
H	1.548712	1.255580	2.540725
H	5.932119	-1.170067	0.248283
H	4.819105	-2.271697	-0.552032
H	4.544474	-1.806120	1.131100
H	5.558040	0.482819	-1.674136
H	4.349559	-0.540624	-2.442216
H	3.945559	1.119609	-1.987311
H	0.226879	2.627569	1.309259
H	1.104565	3.415128	0.017367
H	-0.895744	3.103437	-1.488308
H	-1.216807	4.097147	-0.084943
H	0.502319	-2.127642	1.372789
H	0.016242	-1.606411	-2.769013
H	-2.325941	2.997780	1.961790
H	-2.149089	1.066389	-1.849046
H	-2.104361	-2.597638	0.672596
H	-4.032312	1.387312	2.696173
H	-3.823225	-0.559072	-1.112341

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	1.730689
O2	C7	1.404441
O2	C9	1.400242
O3	C15	1.207003
N4	C7	1.498433
N4	C8	1.481895
N4	C15	1.351411
N5	C15	1.423830
N5	C18	1.375755
N5	C19	1.364057
N6	C22	1.366694
N6	C19	1.296953
C7	C11	1.534315
C7	C10	1.525346
C8	C13	1.530570
C8	C9	1.527432
C8	C12	1.521585
C9	H26	1.099189
C9	H27	1.090225
C10	C14	1.526160
C10	H29	1.094512
C10	H28	1.088966
C11	H30	1.089997
C11	H32	1.089281
C11	H31	1.087186
C12	H33	1.091479
C12	H35	1.090964
C12	H34	1.087286
C13	H36	1.091460
C13	H38	1.090551
C13	H37	1.085730
C14	C16	1.534649
C14	H39	1.093088
C14	H40	1.091035
C16	C17	1.503563
C16	H41	1.093301
C16	H42	1.092682
C17	C20	1.393002
C17	C21	1.389717
C18	C22	1.360524
C18	H43	1.074475
C19	H44	1.078758
C20	C23	1.384406
C20	H45	1.084056
C21	C24	1.386455
C21	H46	1.083186
C22	H47	1.078394
C23	C25	1.386788
C23	H48	1.081309
C24	C25	1.382765
C24	H49	1.080580

Total SCF energy

	Value	Units
Total Energy	-1513.49178099	Eh
Nuclear Repulsion	2501.82119825	Eh
Electronic Energy	-4015.31297923	Eh
One Electron Energy	-7040.81351326	Eh
Two Electron Energy	3025.50053402	Eh
Potential Energy	-3021.69271957	Eh
Kinetic Energy	1508.20093858	Eh
Virial Ratio	2.00350805
Dispersion correction	-0.032115579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.40524	-32.74439	1.66086
y	12.69344	-11.41394	1.27950
z	0.08473	0.90557	0.99030
μ [Debye]			5.89361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49178099	Eh
Final Single Point Energy	-1513.52389657
Nuclear Repulsion	2501.82119825	Eh
Dispersion correction	-0.032115579	Eh

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