ipconazole_RRS_CONF16_water

Title:	ipconazole_RRS_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436621
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RRS_CONF16_water
Cl	5.008038	1.320831	1.737725
O	-0.832513	0.043285	1.137767
N	-0.586234	-2.076651	-0.784434
N	-0.087745	-2.391825	-1.984117
N	1.095947	-3.394007	-0.364457
C	-1.648634	0.098074	-0.012398
C	-3.056687	0.631755	0.354690
C	-1.198877	1.189695	-1.007428
C	-3.627199	1.097734	-0.999427
C	-2.416193	1.376408	-1.908512
C	-4.024716	-0.258838	1.142678
C	-1.805111	-1.306994	-0.628321
C	0.113653	1.026222	-1.772582
C	-3.445538	-0.784374	2.452802
C	-5.308849	0.516332	1.432254
C	1.343182	1.091105	-0.903549
C	0.127340	-2.683899	0.165401
C	2.229112	0.022096	-0.810304
C	1.628355	2.240797	-0.164024
C	3.355664	0.079386	0.000255
C	2.749776	2.321099	0.644116
C	0.917866	-3.173088	-1.679313
C	3.605155	1.231637	0.723563
H	-2.867266	1.519536	0.971934
H	-1.107962	2.097097	-0.397542
H	-4.250893	1.982360	-0.877263
H	-4.268714	0.324386	-1.429660
H	-2.384446	0.680570	-2.751105
H	-2.434260	2.378142	-2.338216
H	-4.303933	-1.117989	0.521109
H	-2.272163	-1.261977	-1.610169
H	-2.463583	-1.904399	0.000207
H	0.161691	1.843743	-2.498591
H	0.113260	0.105558	-2.357924
H	0.093409	0.056803	0.870548
H	-3.120711	0.034819	3.098179
H	-4.202180	-1.350828	2.999177
H	-2.592358	-1.445623	2.307357
H	-5.101228	1.413632	2.020717
H	-6.009515	-0.095364	2.003090
H	-5.821285	0.828316	0.521797
H	-0.102524	-2.610279	1.216011
H	2.056888	-0.871303	-1.395481
H	0.969057	3.098403	-0.221149
H	4.027390	-0.766181	0.056222
H	2.953099	3.223895	1.203599
H	1.545147	-3.607010	-2.442103

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	C23	1.733367
O2	H35	0.963805
O2	C6	1.411359
N3	C17	1.334213
N3	N4	1.336812
N3	C12	1.449967
N4	C22	1.309401
N5	C17	1.312708
N5	C22	1.345126
C6	C12	1.542097
C6	C7	1.549897
C6	C8	1.544022
C7	H24	1.097737
C7	C9	1.541510
C7	C11	1.533350
C8	H25	1.097089
C8	C10	1.525999
C8	C13	1.528044
C9	H27	1.093027
C9	H26	1.089257
C9	C10	1.539685
C10	H28	1.093234
C10	H29	1.090157
C11	C14	1.525798
C11	H30	1.096563
C11	C15	1.527658
C12	H31	1.088205
C12	H32	1.088818
C13	H33	1.094412
C13	H34	1.090985
C13	C16	1.507040
C14	H36	1.092292
C14	H38	1.089183
C14	H37	1.091743
C15	H39	1.092951
C15	H41	1.090347
C15	H40	1.091310
C16	C19	1.396429
C16	C18	1.391527
C17	H42	1.077979
C18	H43	1.081783
C18	C20	1.389031
C19	C21	1.384602
C19	H44	1.083248
C20	C23	1.383150
C20	H45	1.081356
C21	H46	1.081389
C21	C23	1.387412
C22	H47	1.078711

Solvation input


CPCM Dielectric	-0.02621322Eh
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	-1400.15460332	Eh
Nuclear Repulsion	2180.90733714	Eh
Electronic Energy	-3581.06194046	Eh
One Electron Energy	-6245.69645421	Eh
Two Electron Energy	2664.63451375	Eh
Potential Energy	-2795.40842153	Eh
Kinetic Energy	1395.25381821	Eh
Virial Ratio	2.00351247
Dispersion correction	-0.029124000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.73248	43.67861	-2.05387
y	2.54701	-1.47069	1.07631
z	-2.81152	2.07994	-0.73158
μ [Debye]			6.18031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15460332	Eh
Final Single Point Energy	-1400.18372732
CPCM Dielectric	-0.02621322	Eh
Nuclear Repulsion	2180.90733714	Eh
Dispersion correction	-0.029124000	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License