ipconazole_RSS_CONF1_water

Title:	ipconazole_RSS_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207998
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
ipconazole_RSS_CONF1_water
Cl	5.258143	0.104871	-0.714409
O	-1.324877	-0.107791	-1.410922
N	-0.266643	1.620882	0.742838
N	0.568885	1.751027	-0.293742
N	1.641192	2.177395	1.624701
C	-1.852020	-0.107546	-0.102757
C	-3.366085	-0.433571	-0.180274
C	-1.253322	-1.229196	0.820891
C	-3.655366	-1.091039	1.166624
C	-2.462107	-2.010923	1.357199
C	-4.331968	0.695351	-0.565727
C	-1.656247	1.271102	0.547589
C	-0.251226	-2.174197	0.152119
C	-5.776156	0.200920	-0.501434
C	-4.061027	1.265036	-1.955499
C	1.118884	-1.602174	-0.085637
C	0.389707	1.866153	1.874736
C	1.617357	-1.388088	-1.367343
C	1.941950	-1.293970	0.995571
C	2.889429	-0.872520	-1.572421
C	3.214959	-0.780262	0.813503
C	1.698044	2.075688	0.285913
C	3.676731	-0.569601	-0.475492
H	-3.458792	-1.217349	-0.946155
H	-0.750569	-0.760162	1.672852
H	-4.600145	-1.633630	1.177377
H	-3.709189	-0.339854	1.962087
H	-2.316294	-2.331564	2.389396
H	-2.613019	-2.915699	0.760406
H	-4.239126	1.507263	0.164920
H	-2.129242	1.301404	1.528197
H	-2.108790	2.055183	-0.058921
H	-0.667762	-2.559020	-0.780642
H	-0.145070	-3.039645	0.813604
H	-0.457004	0.321942	-1.401655
H	-6.074907	-0.081431	0.507913
H	-5.924512	-0.667650	-1.148042
H	-6.464567	0.979361	-0.834945
H	-4.124870	0.483410	-2.716240
H	-3.079609	1.727331	-2.046539
H	-4.802999	2.025976	-2.204992
H	-0.081384	1.824567	2.844163
H	1.009752	-1.631452	-2.229995
H	1.587648	-1.456957	2.006462
H	3.255641	-0.710633	-2.577147
H	3.833787	-0.542124	1.667594
H	2.592605	2.263093	-0.285982

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	1.735759
O2	C6	1.410381
O2	H35	0.968483
N3	C12	1.446191
N3	N4	1.337738
N3	C17	1.331220
N4	C22	1.310116
N5	C22	1.343849
N5	C17	1.313622
C6	C8	1.571516
C6	C7	1.550708
C6	C12	1.536863
C7	C11	1.534917
C7	C9	1.526461
C7	H24	1.099762
C8	C10	1.536192
C8	C13	1.531169
C8	H25	1.094802
C9	C10	1.518675
C9	H27	1.095416
C9	H26	1.089554
C10	H29	1.094329
C10	H28	1.090643
C11	C14	1.527833
C11	C15	1.526243
C11	H30	1.096205
C12	H32	1.089694
C12	H31	1.089144
C13	C16	1.503642
C13	H34	1.094455
C13	H33	1.091620
C14	H37	1.092943
C14	H38	1.091380
C14	H36	1.089842
C15	H39	1.092585
C15	H41	1.091695
C15	H40	1.088663
C16	C19	1.393355
C16	C18	1.391790
C17	H42	1.078631
C18	C20	1.387816
C18	H43	1.082857
C19	C21	1.384773
C19	H44	1.083511
C20	C23	1.383784
C20	H45	1.081570
C21	C23	1.385323
C21	H46	1.081263
C22	H47	1.078158

Solvation input


CPCM Dielectric	-0.02898806Eh
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	-1400.16024393	Eh
Nuclear Repulsion	2216.94069006	Eh
Electronic Energy	-3617.10093399	Eh
One Electron Energy	-6318.39457203	Eh
Two Electron Energy	2701.29363804	Eh
Potential Energy	-2795.42837560	Eh
Kinetic Energy	1395.26813167	Eh
Virial Ratio	2.00350622
Dispersion correction	-0.030588837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.79081	47.42147	-2.36934
y	-5.18003	4.68763	-0.49240
z	1.45623	-0.07134	1.38489
μ [Debye]			7.08709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16024393	Eh
CPCM Dielectric	-0.02898806	Eh
Nuclear Repulsion	2216.94069006	Eh
Dispersion correction	-0.030588837	Eh

Report data

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