ipconazole_RRS_CONF28_gas

Title:	ipconazole_RRS_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208345
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_CONF28_gas
Cl	4.959614	1.291200	1.815940
O	-0.845721	0.072490	1.167575
N	-0.574601	-2.059156	-0.760683
N	-0.180212	-2.401461	-1.991659
N	1.167930	-3.328390	-0.460406
C	-1.651863	0.100351	0.017957
C	-3.063766	0.648127	0.355343
C	-1.202748	1.155649	-1.017853
C	-3.631009	1.056778	-1.018418
C	-2.415743	1.298617	-1.933417
C	-4.031730	-0.205410	1.182946
C	-1.803347	-1.327479	-0.541883
C	0.119141	0.982424	-1.765610
C	-3.460859	-0.637837	2.531231
C	-5.331966	0.566042	1.410113
C	1.339808	1.059630	-0.883212
C	0.238136	-2.627892	0.141723
C	2.238757	0.001899	-0.794673
C	1.604026	2.201768	-0.125567
C	3.351432	0.061164	0.032075
C	2.712404	2.281953	0.699900
C	0.867941	-3.157463	-1.763360
C	3.581274	1.203421	0.778401
H	-2.873298	1.559174	0.937535
H	-1.126659	2.084717	-0.437587
H	-4.257189	1.944626	-0.936759
H	-4.274034	0.268344	-1.418881
H	-2.372933	0.566068	-2.743721
H	-2.437495	2.278685	-2.411285
H	-4.291869	-1.104663	0.610140
H	-2.334262	-1.335634	-1.492183
H	-2.398386	-1.913630	0.158583
H	0.174764	1.787058	-2.506545
H	0.123371	0.052495	-2.336039
H	0.070880	0.237286	0.923478
H	-3.170990	0.229126	3.126961
H	-4.209438	-1.193825	3.097625
H	-2.579869	-1.269536	2.441131
H	-6.027070	-0.017360	2.015102
H	-5.841519	0.811932	0.478531
H	-5.141073	1.500861	1.942481
H	0.111140	-2.510930	1.206112
H	2.077029	-0.888961	-1.385682
H	0.934103	3.051866	-0.178687
H	4.027902	-0.779952	0.092740
H	2.900454	3.175477	1.279079
H	1.430700	-3.605961	-2.567342

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	1.727430
O2	C6	1.404373
O2	H35	0.962756
N3	C12	1.446735
N3	C17	1.341021
N3	N4	1.337168
N4	C22	1.312358
N5	C22	1.347924
N5	C17	1.310639
C6	C7	1.551566
C6	C8	1.545400
C6	C12	1.541125
C7	C9	1.541421
C7	C11	1.533104
C7	H24	1.097831
C8	C13	1.528574
C8	C10	1.526451
C8	H25	1.098028
C9	C10	1.540318
C9	H27	1.093380
C9	H26	1.089515
C10	H28	1.093185
C10	H29	1.090580
C11	C15	1.528842
C11	C14	1.526682
C11	H30	1.097468
C12	H32	1.090090
C12	H31	1.088580
C13	C16	1.508183
C13	H33	1.095223
C13	H34	1.090951
C14	H36	1.091120
C14	H37	1.091007
C14	H38	1.087798
C15	H41	1.092585
C15	H39	1.090660
C15	H40	1.089932
C16	C19	1.395821
C16	C18	1.390951
C17	H42	1.078301
C18	C20	1.387469
C18	H43	1.081240
C19	C21	1.384315
C19	H44	1.083644
C20	C23	1.383684
C20	H45	1.081096
C21	C23	1.387202
C21	H46	1.081294
C22	H47	1.078997

Total SCF energy

	Value	Units
Total Energy	-1400.13922299	Eh
Nuclear Repulsion	2183.73069662	Eh
Electronic Energy	-3583.86991962	Eh
One Electron Energy	-6251.25691554	Eh
Two Electron Energy	2667.38699593	Eh
Potential Energy	-2795.38010155	Eh
Kinetic Energy	1395.24087855	Eh
Virial Ratio	2.00351075
Dispersion correction	-0.029227326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.56731	44.22129	-1.34602
y	2.92431	-2.08510	0.83921
z	-2.89169	2.49636	-0.39534
μ [Debye]			4.15515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13922299	Eh
Final Single Point Energy	-1400.16845032
Nuclear Repulsion	2183.73069662	Eh
Dispersion correction	-0.029227326	Eh

Report data

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