ipconazole_RSR_CONF148_gas

Title:	ipconazole_RSR_CONF148_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436598
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_RSR_CONF148_gas
Cl	5.357577	2.820944	-1.528979
O	-2.325987	0.453931	1.968893
N	-0.922841	-2.665393	0.766146
N	-1.474121	-3.269918	-0.288793
N	0.661756	-3.907438	-0.058760
C	-1.849615	-0.346738	0.903711
C	-2.778485	-0.343529	-0.324674
C	-0.571331	0.265899	0.303168
C	-2.546828	1.052937	-0.929156
C	-1.107311	1.443401	-0.526270
C	-4.235391	-0.797893	-0.167074
C	-1.650429	-1.713754	1.566620
C	0.509819	0.652238	1.307645
C	-5.101527	0.025440	0.784798
C	-4.896303	-0.863757	-1.543760
C	1.733501	1.197557	0.625387
C	0.351942	-3.060362	0.889420
C	2.576132	0.355291	-0.096357
C	2.042331	2.551874	0.664998
C	3.689034	0.843684	-0.759357
C	3.151915	3.060670	0.006319
C	-0.489744	-4.002438	-0.753227
C	3.970302	2.200255	-0.704614
H	-2.332095	-1.062651	-1.018036
H	-0.146711	-0.467537	-0.392014
H	-3.270717	1.784907	-0.557929
H	-2.678324	1.037517	-2.010449
H	-0.473157	1.641257	-1.389156
H	-1.101077	2.362109	0.066887
H	-4.204033	-1.823968	0.215510
H	-2.615274	-2.147549	1.831816
H	-1.095112	-1.579833	2.496798
H	0.794609	-0.219169	1.905986
H	0.112783	1.385701	2.012276
H	-2.803685	1.207783	1.613968
H	-5.129480	1.081580	0.504219
H	-6.132632	-0.329265	0.750286
H	-4.772485	-0.045400	1.819548
H	-4.307604	-1.460890	-2.241788
H	-5.021854	0.130331	-1.977876
H	-5.887057	-1.315384	-1.478868
H	1.002701	-2.716171	1.679082
H	2.363241	-0.706990	-0.145874
H	1.407123	3.229258	1.222901
H	4.334240	0.175482	-1.312819
H	3.378104	4.117155	0.048577
H	-0.609438	-4.632222	-1.620663

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	1.728978
O2	H35	0.960448
O2	C6	1.415137
N3	C17	1.340249
N3	N4	1.335012
N3	C12	1.440750
N4	C22	1.311977
N5	C17	1.308651
N5	C22	1.348058
C6	C12	1.532272
C6	C7	1.540045
C6	C8	1.539476
C7	H24	1.094144
C7	C11	1.534229
C7	C9	1.539214
C8	H25	1.096133
C8	C13	1.525489
C8	C10	1.536800
C9	H27	1.089368
C9	C10	1.544988
C9	H26	1.094351
C10	H29	1.093571
C10	H28	1.088977
C11	H30	1.095529
C11	C15	1.528531
C11	C14	1.527786
C12	H32	1.091578
C12	H31	1.090611
C13	H34	1.091838
C13	C16	1.503412
C13	H33	1.094745
C14	H37	1.090956
C14	H38	1.088115
C14	H36	1.093132
C15	H39	1.091044
C15	H41	1.090766
C15	H40	1.091985
C16	C18	1.392966
C16	C19	1.389647
C17	H42	1.079593
C18	C20	1.384430
C18	H43	1.084535
C19	H44	1.083325
C19	C21	1.387050
C20	C23	1.386504
C20	H45	1.081252
C21	H46	1.081253
C21	C23	1.384015
C22	H47	1.078610

Total SCF energy

	Value	Units
Total Energy	-1400.13996436	Eh
Nuclear Repulsion	2119.60778624	Eh
Electronic Energy	-3519.74775060	Eh
One Electron Energy	-6123.06518357	Eh
Two Electron Energy	2603.31743298	Eh
Potential Energy	-2795.39460993	Eh
Kinetic Energy	1395.25464557	Eh
Virial Ratio	2.00350138
Dispersion correction	-0.027514797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.15379	43.01269	-1.14109
y	-4.12305	4.68912	0.56607
z	3.96956	-3.51487	0.45469
μ [Debye]			3.43780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13996436	Eh
Final Single Point Energy	-1400.16747915
Nuclear Repulsion	2119.60778624	Eh
Dispersion correction	-0.027514797	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License