ipconazole_RRR_CONF37_water

Title:	ipconazole_RRR_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436658
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_RRR_CONF37_water
Cl	6.718622	-0.365787	-0.012561
O	-1.696417	0.163200	-1.678088
N	-3.412675	1.575812	0.294912
N	-4.078051	1.514237	-0.863569
N	-5.514360	1.596409	0.851790
C	-1.495067	0.123596	-0.283186
C	-2.126008	-1.091442	0.450477
C	0.007029	-0.075779	-0.016118
C	-1.331989	-1.097321	1.765057
C	0.083852	-0.592314	1.425878
C	-2.065525	-2.386332	-0.397622
C	-1.971935	1.450737	0.335237
C	0.893391	1.135056	-0.309177
C	-1.872612	-3.654372	0.427943
C	-3.338329	-2.527035	-1.230412
C	2.351980	0.782036	-0.235021
C	-4.279963	1.611319	1.302635
C	2.970233	0.106765	-1.285666
C	3.115744	1.089306	0.886739
C	4.308220	-0.250244	-1.227336
C	4.456888	0.740135	0.966126
C	-5.329666	1.533631	-0.476734
C	5.042005	0.071362	-0.095760
H	-3.184804	-0.916651	0.674048
H	0.321107	-0.879088	-0.692439
H	-1.325057	-2.069618	2.253033
H	-1.810738	-0.420308	2.475828
H	0.387776	0.201565	2.112520
H	0.830283	-1.381325	1.518848
H	-1.219695	-2.328953	-1.089322
H	-1.539861	2.293130	-0.205969
H	-1.674447	1.549350	1.377904
H	0.685243	1.939627	0.400669
H	0.665113	1.521444	-1.306004
H	-2.599636	0.467422	-1.849260
H	-1.936064	-4.533152	-0.216876
H	-0.898965	-3.690326	0.918104
H	-2.639959	-3.761196	1.198502
H	-3.549499	-1.640474	-1.827204
H	-4.203583	-2.698741	-0.584904
H	-3.268945	-3.373281	-1.916540
H	-3.975811	1.657804	2.336320
H	2.401166	-0.143363	-2.173194
H	2.664144	1.618296	1.717016
H	4.770365	-0.769749	-2.055767
H	5.033701	0.992814	1.845373
H	-6.140179	1.500710	-1.187424

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	1.734666
O2	C6	1.409916
O2	H35	0.968326
N3	C12	1.446721
N3	C17	1.330021
N3	N4	1.337384
N4	C22	1.310175
N5	C17	1.314237
N5	C22	1.342769
C6	C8	1.538625
C6	C7	1.553276
C6	C12	1.539855
C7	H24	1.096168
C7	C11	1.549087
C7	C9	1.535780
C8	C13	1.528935
C8	H25	1.096066
C8	C10	1.533644
C9	H26	1.087902
C9	C10	1.541000
C9	H27	1.092128
C10	H29	1.090111
C10	H28	1.092745
C11	C15	1.527536
C11	C14	1.525352
C11	H30	1.094152
C12	H32	1.088751
C12	H31	1.090513
C13	H33	1.092951
C13	C16	1.502533
C13	H34	1.093193
C14	H36	1.091820
C14	H38	1.092700
C14	H37	1.090660
C15	H41	1.091658
C15	H39	1.089378
C15	H40	1.093082
C16	C18	1.393586
C16	C19	1.391437
C17	H42	1.078505
C18	H43	1.083562
C18	C20	1.386026
C19	C21	1.388125
C19	H44	1.083113
C20	H45	1.081555
C20	C23	1.386483
C21	H46	1.081497
C21	C23	1.384638
C22	H47	1.078469

Solvation input


CPCM Dielectric	-0.03054786Eh
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	-1400.15830538	Eh
Nuclear Repulsion	2094.93419131	Eh
Electronic Energy	-3495.09249668	Eh
One Electron Energy	-6073.71644153	Eh
Two Electron Energy	2578.62394484	Eh
Potential Energy	-2795.41950857	Eh
Kinetic Energy	1395.26120319	Eh
Virial Ratio	2.00350981
Dispersion correction	-0.026626571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.91926	29.78415	-0.13511
y	-13.67357	14.03065	0.35707
z	3.20183	-1.96505	1.23679
μ [Debye]			3.29003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15830538	Eh
Final Single Point Energy	-1400.18493195
CPCM Dielectric	-0.03054786	Eh
Nuclear Repulsion	2094.93419131	Eh
Dispersion correction	-0.026626571	Eh

Report data

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