oxpoconazole_CONF8_octanol

Title:	oxpoconazole_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435723
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_CONF8_octanol
Cl	-5.413001	-0.741473	-0.402385
O	3.287419	1.428132	1.017094
O	1.693820	-1.441354	-1.947055
N	2.471684	-0.324226	-0.133179
N	0.499909	-1.608350	-0.027804
N	-1.574659	-2.248473	0.342641
C	2.260544	0.471511	1.115425
C	3.765227	0.032525	-0.765142
C	4.386294	0.815287	0.389467
C	0.932997	1.224019	1.164719
C	2.456644	-0.350114	2.387388
C	4.608401	-1.189300	-1.099187
C	3.595160	0.939716	-1.981911
C	0.650545	2.153708	-0.006680
C	1.602577	-1.107206	-0.784411
C	-0.666684	2.920901	0.159786
C	-1.878667	2.041469	0.036262
C	0.553492	-2.531172	0.992056
C	-0.808392	-1.503366	-0.395905
C	-2.397538	1.733454	-1.219578
C	-2.488167	1.475435	1.152617
C	-0.736844	-2.903876	1.204480
C	-3.484442	0.884898	-1.364929
C	-3.570609	0.617738	1.027930
C	-4.059623	0.327708	-0.233991
H	4.929033	0.153869	1.077155
H	5.077223	1.586598	0.049170
H	0.951287	1.811851	2.088141
H	0.120449	0.508989	1.297815
H	3.317366	-1.016380	2.324414
H	1.582487	-0.950757	2.625632
H	2.615169	0.330406	3.224786
H	4.638222	-1.891769	-0.265057
H	5.633365	-0.873386	-1.302158
H	4.248831	-1.715420	-1.981077
H	4.578542	1.229982	-2.355612
H	3.069192	0.441943	-2.793372
H	3.055205	1.853505	-1.732265
H	1.459146	2.880617	-0.100741
H	0.620221	1.601804	-0.951028
H	-0.710175	3.703935	-0.600334
H	-0.669084	3.429361	1.127760
H	1.479088	-2.861213	1.430758
H	-1.131577	-0.843911	-1.186613
H	-1.949304	2.164957	-2.107134
H	-2.115313	1.703252	2.144284
H	-1.105375	-3.614345	1.928120
H	-3.874413	0.662241	-2.349275
H	-4.023098	0.180826	1.907805

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	1.732956
O2	C9	1.406066
O2	C7	1.406864
O3	C15	1.213145
N4	C15	1.338846
N4	C8	1.483207
N4	C7	1.495590
N5	C18	1.376440
N5	C19	1.363148
N5	C15	1.428102
N6	C19	1.299153
N6	C22	1.369034
C7	C10	1.526787
C7	C11	1.526896
C8	C12	1.521639
C8	C13	1.527234
C8	C9	1.526945
C9	H26	1.097704
C9	H27	1.090003
C10	H28	1.094801
C10	C14	1.521932
C10	H29	1.090512
C11	H30	1.090284
C11	H31	1.087052
C11	H32	1.090630
C12	H33	1.090928
C12	H35	1.088036
C12	H34	1.091581
C13	H37	1.087607
C13	H36	1.091305
C13	H38	1.090360
C14	C16	1.533424
C14	H40	1.094217
C14	H39	1.091366
C16	C17	1.502518
C16	H42	1.093394
C16	H41	1.092161
C17	C21	1.392169
C17	C20	1.393282
C18	C22	1.359779
C18	H43	1.076157
C19	H44	1.079143
C20	H45	1.083912
C20	C23	1.386555
C21	H46	1.083662
C21	C24	1.386676
C22	H47	1.078998
C23	H48	1.081938
C23	C25	1.385754
C24	H49	1.081581
C24	C25	1.384087

Solvation input


CPCM Dielectric	-0.02967418Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51917921	Eh
Nuclear Repulsion	2520.67340295	Eh
Electronic Energy	-4034.19258216	Eh
One Electron Energy	-7079.11450751	Eh
Two Electron Energy	3044.92192535	Eh
Potential Energy	-3021.67902376	Eh
Kinetic Energy	1508.15984455	Eh
Virial Ratio	2.00355356
Dispersion correction	-0.032934545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.40565	-34.32965	3.07600
y	10.90651	-9.43033	1.47618
z	3.91234	-2.62168	1.29066
μ [Debye]			9.27206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51917921	Eh
Final Single Point Energy	-1513.55211376
CPCM Dielectric	-0.02967418	Eh
Nuclear Repulsion	2520.67340295	Eh
Dispersion correction	-0.032934545	Eh

Report data

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