ipconazole_RRS_CONF7_gas

Title:	ipconazole_RRS_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208338
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RRS_CONF7_gas
Cl	5.221918	4.496908	0.226878
O	-0.610070	-1.514809	1.466349
N	-1.847111	-2.953015	-0.781994
N	-1.618248	-3.831224	0.199437
N	-3.255730	-4.574071	-1.128226
C	-1.023742	-0.832854	0.317718
C	-2.324951	-0.000513	0.492196
C	-0.010638	0.305682	0.061564
C	-2.224986	1.054008	-0.623742
C	-0.721157	1.249341	-0.905961
C	-3.695142	-0.682858	0.572549
C	-1.037113	-1.760669	-0.913399
C	1.398136	-0.117087	-0.348793
C	-3.825383	-1.626224	1.766075
C	-4.801632	0.370108	0.656694
C	2.374490	1.018406	-0.222221
C	-2.823903	-3.417719	-1.568036
C	2.918935	1.343927	1.017055
C	2.732529	1.795937	-1.317499
C	3.792407	2.408232	1.164635
C	3.604260	2.866879	-1.190037
C	-2.490775	-4.782779	-0.042737
C	4.130070	3.167147	0.054964
H	-2.183364	0.514981	1.452043
H	0.076924	0.810558	1.030949
H	-2.707498	1.986527	-0.333357
H	-2.749779	0.712321	-1.521471
H	-0.480015	0.995941	-1.942811
H	-0.400173	2.281572	-0.768147
H	-3.869989	-1.254467	-0.345349
H	-0.019880	-2.091893	-1.128815
H	-1.397872	-1.227906	-1.793860
H	1.407142	-0.480734	-1.380660
H	1.717886	-0.947805	0.286063
H	-0.908116	-2.434167	1.438735
H	-3.637153	-1.093773	2.700477
H	-4.835066	-2.036031	1.818040
H	-3.141643	-2.469458	1.726828
H	-4.845235	1.005903	-0.227322
H	-4.661078	1.016993	1.526138
H	-5.777323	-0.106731	0.760077
H	-3.182535	-2.888469	-2.437637
H	2.659225	0.750354	1.885866
H	2.327589	1.562792	-2.295130
H	4.211277	2.644033	2.133207
H	3.874382	3.460023	-2.052798
H	-2.571981	-5.654377	0.587157

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	1.729147
O2	C6	1.398406
O2	H35	0.966857
N3	C12	1.447430
N3	C17	1.337137
N3	N4	1.336726
N4	C22	1.313548
N5	C22	1.344248
N5	C17	1.310365
C6	C7	1.554471
C6	C8	1.545399
C6	C12	1.541645
C7	C9	1.538611
C7	C11	1.532800
C7	H24	1.098675
C8	C13	1.527014
C8	C10	1.526903
C8	H25	1.096483
C9	C10	1.542499
C9	H27	1.094566
C9	H26	1.089373
C10	H28	1.094266
C10	H29	1.089736
C11	C15	1.529751
C11	C14	1.526894
C11	H30	1.095374
C12	H31	1.091273
C12	H32	1.090502
C13	C16	1.502875
C13	H33	1.094107
C13	H34	1.093332
C14	H36	1.091807
C14	H37	1.090918
C14	H38	1.086317
C15	H40	1.092771
C15	H41	1.090888
C15	H39	1.089780
C16	C18	1.392189
C16	C19	1.390101
C17	H42	1.079318
C18	C20	1.384730
C18	H43	1.083795
C19	C21	1.386751
C19	H44	1.083557
C20	C23	1.386123
C20	H45	1.081289
C21	C23	1.384437
C21	H46	1.081269
C22	H47	1.078445

Total SCF energy

	Value	Units
Total Energy	-1400.14106341	Eh
Nuclear Repulsion	2088.03444341	Eh
Electronic Energy	-3488.17550682	Eh
One Electron Energy	-6059.82787211	Eh
Two Electron Energy	2571.65236529	Eh
Potential Energy	-2795.38627972	Eh
Kinetic Energy	1395.24521631	Eh
Virial Ratio	2.00350895
Dispersion correction	-0.026879877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.32208	35.77421	-0.54787
y	-10.72382	10.86567	0.14184
z	0.99128	-1.74843	-0.75715
μ [Debye]			2.40271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14106341	Eh
Final Single Point Energy	-1400.16794329
Nuclear Repulsion	2088.03444341	Eh
Dispersion correction	-0.026879877	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License