oxpoconazole_CONF316_octanol

Title:	oxpoconazole_CONF316_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212066
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_CONF316_octanol
Cl	-6.456340	3.709556	1.285859
O	2.147444	0.980256	0.834675
O	4.372445	-2.464541	-0.865120
N	2.936569	-0.819522	-0.259949
N	2.240857	-3.066868	-0.361032
N	1.285794	-4.918540	0.346220
C	1.716590	-0.296106	0.430036
C	3.919034	0.270647	-0.473088
C	3.030010	1.467925	-0.145281
C	0.538809	-0.180400	-0.545792
C	1.352460	-1.052060	1.697436
C	5.073496	0.186515	0.523559
C	4.420901	0.356611	-1.906814
C	-0.650538	0.591815	0.012853
C	3.276170	-2.086562	-0.511583
C	-1.783232	0.685172	-1.011400
C	-2.966057	1.435143	-0.469572
C	1.255175	-3.366867	-1.270713
C	2.230161	-4.052985	0.574247
C	-3.989906	0.770266	0.200146
C	-3.045419	2.821174	-0.579324
C	0.674451	-4.506637	-0.806349
C	-5.064739	1.458712	0.742975
C	-4.111224	3.528612	-0.043650
C	-5.115424	2.837450	0.615411
H	3.592621	2.304197	0.269595
H	2.494329	1.827190	-1.033228
H	0.206228	-1.182243	-0.818827
H	0.875469	0.290398	-1.474492
H	0.730857	-0.414756	2.326361
H	2.240631	-1.312089	2.273509
H	0.780356	-1.955250	1.499338
H	5.735425	1.043625	0.390018
H	5.669069	-0.712932	0.382975
H	4.713360	0.202152	1.553391
H	5.162404	-0.404674	-2.137712
H	3.601599	0.270428	-2.622038
H	4.891064	1.329683	-2.060990
H	-1.032049	0.104744	0.914333
H	-0.347438	1.599554	0.306946
H	-2.088806	-0.321963	-1.307249
H	-1.415204	1.177908	-1.915257
H	1.082077	-2.779972	-2.156901
H	2.921551	-4.065620	1.402849
H	-3.955587	-0.308198	0.300493
H	-2.264012	3.365462	-1.096639
H	-0.145007	-5.053921	-1.245250
H	-5.852313	0.922868	1.255688
H	-4.156243	4.604904	-0.143247

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	1.734395
O2	C7	1.406580
O2	C9	1.406079
O3	C15	1.212302
N4	C7	1.496126
N4	C8	1.482948
N4	C15	1.335679
N5	C15	1.433715
N5	C18	1.374441
N5	C19	1.359150
N6	C22	1.368145
N6	C19	1.301157
C7	C10	1.533883
C7	C11	1.519987
C8	C12	1.527470
C8	C9	1.526858
C8	C13	1.521457
C9	H27	1.097486
C9	H26	1.089956
C10	C14	1.524122
C10	H29	1.094292
C10	H28	1.090343
C11	H31	1.090102
C11	H30	1.089997
C11	H32	1.087335
C12	H33	1.091156
C12	H35	1.091099
C12	H34	1.087877
C13	H38	1.091647
C13	H37	1.090976
C13	H36	1.087518
C14	C16	1.529969
C14	H39	1.093369
C14	H40	1.092656
C16	C17	1.501702
C16	H41	1.093263
C16	H42	1.093248
C17	C21	1.392633
C17	C20	1.392426
C18	C22	1.360864
C18	H43	1.076911
C19	H44	1.079241
C20	C23	1.387043
C20	H45	1.083666
C21	C24	1.386851
C21	H46	1.083726
C22	H47	1.078733
C23	C25	1.385554
C23	H48	1.081793
C24	C25	1.385815
C24	H49	1.081828

Solvation input


CPCM Dielectric	-0.03303948Eh
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	-1513.52291504	Eh
Nuclear Repulsion	2333.74471712	Eh
Electronic Energy	-3847.26763217	Eh
One Electron Energy	-6703.86650709	Eh
Two Electron Energy	2856.59887492	Eh
Potential Energy	-3021.67831856	Eh
Kinetic Energy	1508.15540352	Eh
Virial Ratio	2.00355899
Dispersion correction	-0.027525291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.86460	-30.37342	0.49118
y	-4.28126	6.32632	2.04506
z	-6.57238	5.66851	-0.90387
μ [Debye]			5.81872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52291504	Eh
Final Single Point Energy	-1513.55044033
CPCM Dielectric	-0.03303948	Eh
Nuclear Repulsion	2333.74471712	Eh
Dispersion correction	-0.027525291	Eh

Report data

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