oxpoconazole_CONF76_water

Title:	oxpoconazole_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435653
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF76_water
Cl	-5.481678	3.145194	1.616310
O	2.044905	1.460933	0.569275
O	3.294542	-2.212183	-1.568624
N	2.648124	-0.598388	-0.110238
N	1.485578	-2.635823	-0.270545
N	-0.301888	-3.908104	-0.450006
C	1.632396	0.122905	0.721682
C	3.779687	0.304247	-0.440498
C	3.451956	1.465151	0.495750
C	0.195787	0.032849	0.215937
C	1.706748	-0.270270	2.194404
C	5.134417	-0.293828	-0.094755
C	3.729175	0.778408	-1.891304
C	-0.023451	0.396976	-1.245641
C	2.552830	-1.790215	-0.703267
C	-1.461098	0.124876	-1.697891
C	-2.485705	0.869122	-0.888938
C	1.344002	-3.272637	0.937829
C	0.478646	-3.070977	-1.071672
C	-2.649481	2.244527	-1.042040
C	-3.269479	0.216499	0.057620
C	0.234419	-4.047805	0.803009
C	-3.565358	2.951390	-0.278468
C	-4.192340	0.905069	0.832667
C	-4.330962	2.271338	0.656558
H	3.908772	1.327073	1.483355
H	3.783869	2.424537	0.100121
H	-0.381933	0.711207	0.850081
H	-0.207091	-0.958191	0.430245
H	1.236894	-1.231868	2.383060
H	1.168093	0.470819	2.785668
H	2.732122	-0.319992	2.560257
H	5.443323	-1.061821	-0.799855
H	5.136331	-0.720853	0.908754
H	5.887592	0.495302	-0.119504
H	2.780027	1.263629	-2.121789
H	4.523293	1.507677	-2.056958
H	3.878398	-0.035610	-2.595913
H	0.217719	1.449556	-1.409439
H	0.642848	-0.170617	-1.900702
H	-1.661403	-0.948424	-1.639249
H	-1.552667	0.400782	-2.750766
H	2.051272	-3.160297	1.741152
H	0.368331	-2.737108	-2.091525
H	-2.055389	2.780247	-1.772852
H	-3.163943	-0.852412	0.198221
H	-0.197838	-4.706361	1.538863
H	-3.680853	4.018085	-0.414421
H	-4.792447	0.377904	1.561744

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	1.734617
O2	C9	1.408977
O2	C7	1.408443
O3	C15	1.215334
N4	C15	1.334622
N4	C8	1.484674
N4	C7	1.498018
N5	C15	1.428751
N5	C18	1.373224
N5	C19	1.358336
N6	C19	1.302491
N6	C22	1.370105
C7	C11	1.526114
C7	C10	1.525691
C8	C13	1.527160
C8	C9	1.526979
C8	C12	1.520699
C9	H27	1.089546
C9	H26	1.096864
C10	C14	1.522125
C10	H29	1.091054
C10	H28	1.093649
C11	H32	1.089822
C11	H30	1.086750
C11	H31	1.090392
C12	H34	1.090589
C12	H33	1.087383
C12	H35	1.091151
C13	H38	1.086907
C13	H36	1.090617
C13	H37	1.090824
C14	H40	1.093262
C14	H39	1.092208
C14	C16	1.531469
C16	H41	1.093405
C16	H42	1.092270
C16	C17	1.502706
C17	C20	1.393557
C17	C21	1.391471
C18	H43	1.076187
C18	C22	1.360234
C19	H44	1.078767
C20	H45	1.083525
C20	C23	1.386192
C21	H46	1.083272
C21	C24	1.387984
C22	H47	1.077972
C23	H48	1.081508
C23	C25	1.386684
C24	C25	1.384529
C24	H49	1.081473

Solvation input


CPCM Dielectric	-0.03614522Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51173285	Eh
Nuclear Repulsion	2437.16194009	Eh
Electronic Energy	-3950.67367294	Eh
One Electron Energy	-6911.21932418	Eh
Two Electron Energy	2960.54565124	Eh
Potential Energy	-3021.67627973	Eh
Kinetic Energy	1508.16454688	Eh
Virial Ratio	2.00354549
Dispersion correction	-0.030452677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.01697	-30.08069	1.93628
y	-3.91129	5.40259	1.49130
z	-4.96397	5.91507	0.95111
μ [Debye]			6.66599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51173285	Eh
Final Single Point Energy	-1513.54218553
CPCM Dielectric	-0.03614522	Eh
Nuclear Repulsion	2437.16194009	Eh
Dispersion correction	-0.030452677	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License