ipconazole_RRS_CONF25_water

Title:	ipconazole_RRS_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436617
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_CONF25_water
Cl	4.977430	1.333934	1.768255
O	-0.765032	0.003109	1.100443
N	-0.570771	-2.075624	-0.773000
N	-0.178459	-2.441206	-1.998403
N	1.178711	-3.329898	-0.449559
C	-1.640130	0.091284	0.002874
C	-3.053501	0.638511	0.356064
C	-1.198435	1.151488	-1.029507
C	-3.628205	1.065052	-1.007723
C	-2.418908	1.310968	-1.930823
C	-4.015674	-0.228081	1.175841
C	-1.793692	-1.331082	-0.545065
C	0.117174	0.982708	-1.783466
C	-3.441621	-0.680097	2.515423
C	-5.314866	0.537828	1.418760
C	1.340012	1.069461	-0.910195
C	0.245246	-2.612321	0.131974
C	2.254951	0.026224	-0.838689
C	1.595408	2.213275	-0.153979
C	3.375098	0.095447	-0.022137
C	2.707506	2.305108	0.667623
C	0.873273	-3.180607	-1.750264
C	3.587634	1.235758	0.732540
H	-2.865175	1.546063	0.947180
H	-1.116002	2.082477	-0.451017
H	-4.248744	1.955248	-0.911780
H	-4.273485	0.280268	-1.410340
H	-2.391648	0.587223	-2.749683
H	-2.439385	2.298632	-2.392442
H	-4.273817	-1.120040	0.592740
H	-2.335923	-1.326484	-1.488458
H	-2.386202	-1.923033	0.152113
H	0.162102	1.788934	-2.523305
H	0.125214	0.052483	-2.352777
H	-0.566691	0.896337	1.402589
H	-2.556729	-1.305496	2.412014
H	-3.168283	0.177179	3.136024
H	-4.185748	-1.258564	3.067058
H	-5.123587	1.471985	1.952623
H	-6.004144	-0.051978	2.025273
H	-5.831056	0.785362	0.491042
H	0.117042	-2.482974	1.193112
H	2.104261	-0.862063	-1.437561
H	0.920113	3.059283	-0.202575
H	4.068466	-0.733303	0.020620
H	2.883519	3.201850	1.245857
H	1.436504	-3.641122	-2.546520

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	1.736052
O2	H35	0.963581
O2	C6	1.406495
N3	C17	1.331505
N3	N4	1.337599
N3	C12	1.449770
N4	C22	1.309361
N5	C17	1.313185
N5	C22	1.344401
C6	C12	1.531974
C6	C7	1.556219
C6	C8	1.544324
C7	H24	1.099334
C7	C9	1.540174
C7	C11	1.532577
C8	H25	1.099175
C8	C10	1.525568
C8	C13	1.525702
C9	H27	1.092874
C9	H26	1.089368
C9	C10	1.541099
C10	H28	1.093198
C10	H29	1.090409
C11	C14	1.525888
C11	H30	1.096465
C11	C15	1.527588
C12	H31	1.088130
C12	H32	1.089739
C13	H34	1.090641
C13	H33	1.095162
C13	C16	1.505145
C14	H37	1.093061
C14	H36	1.088509
C14	H38	1.092085
C15	H39	1.092816
C15	H41	1.090131
C15	H40	1.091253
C16	C19	1.394776
C16	C18	1.389450
C17	H42	1.076653
C18	H43	1.081854
C18	C20	1.387904
C19	H44	1.083566
C19	C21	1.385722
C20	C23	1.383842
C20	H45	1.081394
C21	H46	1.081426
C21	C23	1.386488
C22	H47	1.078576

Solvation input


CPCM Dielectric	-0.02915321Eh
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	-1400.15386371	Eh
Nuclear Repulsion	2182.02747552	Eh
Electronic Energy	-3582.18133922	Eh
One Electron Energy	-6248.23772176	Eh
Two Electron Energy	2666.05638253	Eh
Potential Energy	-2795.42092919	Eh
Kinetic Energy	1395.26706548	Eh
Virial Ratio	2.00350241
Dispersion correction	-0.029021624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.23214	43.54127	-2.69087
y	3.35063	-1.68452	1.66611
z	-2.19279	2.03335	-0.15945
μ [Debye]			8.05478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15386371	Eh
Final Single Point Energy	-1400.18288533
CPCM Dielectric	-0.02915321	Eh
Nuclear Repulsion	2182.02747552	Eh
Dispersion correction	-0.029021624	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License