ipconazole_RRS_CONF21_gas

Title:	ipconazole_RRS_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208351
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_CONF21_gas
Cl	4.927719	1.407614	1.788662
O	-0.876309	0.115595	1.168726
N	-0.555028	-2.022342	-0.748634
N	-0.150521	-2.365308	-1.976065
N	1.209267	-3.257995	-0.434771
C	-1.679069	0.119088	0.016509
C	-3.103268	0.637964	0.347882
C	-1.249645	1.179199	-1.022814
C	-3.675866	1.025028	-1.029750
C	-2.463728	1.293130	-1.941433
C	-4.053885	-0.231391	1.179194
C	-1.798902	-1.313857	-0.538110
C	0.075266	1.029593	-1.770061
C	-3.473732	-0.647660	2.528712
C	-5.368590	0.515688	1.404593
C	1.296250	1.124774	-0.889889
C	0.264469	-2.571446	0.159950
C	2.212986	0.081899	-0.809459
C	1.545004	2.268197	-0.129177
C	3.328837	0.156231	0.011567
C	2.656830	2.363874	0.690097
C	0.909478	-3.102058	-1.739579
C	3.544189	1.299923	0.759862
H	-2.934130	1.556803	0.924356
H	-1.192661	2.111928	-0.446157
H	-4.324837	1.896923	-0.955271
H	-4.296953	0.218216	-1.428312
H	-2.401485	0.560574	-2.750510
H	-2.506753	2.271618	-2.421040
H	-4.297019	-1.137584	0.609783
H	-2.324904	-1.335979	-1.490822
H	-2.385536	-1.909228	0.161673
H	0.117009	1.836650	-2.509344
H	0.094393	0.100788	-2.342296
H	0.040850	0.273539	0.922132
H	-2.592895	-1.280089	2.439612
H	-3.180148	0.226219	3.112459
H	-4.217942	-1.197861	3.106694
H	-5.197447	1.447081	1.949587
H	-6.058741	-0.086488	1.996839
H	-5.874814	0.764186	0.471855
H	0.131758	-2.450676	1.223234
H	2.062752	-0.808719	-1.403689
H	0.860866	3.107191	-0.175330
H	4.018972	-0.674122	0.065848
H	2.833666	3.258402	1.271124
H	1.483549	-3.544339	-2.538990

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	1.727479
O2	C6	1.404293
O2	H35	0.962775
N3	C12	1.446891
N3	C17	1.341125
N3	N4	1.337101
N4	C22	1.312373
N5	C22	1.347855
N5	C17	1.310605
C6	C7	1.551574
C6	C8	1.545455
C6	C12	1.541199
C7	C9	1.541284
C7	C11	1.533144
C7	H24	1.097814
C8	C13	1.528447
C8	C10	1.526708
C8	H25	1.098073
C9	C10	1.540235
C9	H27	1.093410
C9	H26	1.089455
C10	H28	1.093215
C10	H29	1.090556
C11	C15	1.528850
C11	C14	1.526780
C11	H30	1.097510
C12	H32	1.090093
C12	H31	1.088498
C13	C16	1.508166
C13	H33	1.095273
C13	H34	1.091099
C14	H38	1.091161
C14	H37	1.091154
C14	H36	1.088016
C15	H39	1.092612
C15	H40	1.090724
C15	H41	1.089961
C16	C19	1.395700
C16	C18	1.390849
C17	H42	1.078318
C18	C20	1.387347
C18	H43	1.081148
C19	C21	1.384385
C19	H44	1.083552
C20	C23	1.383602
C20	H45	1.081073
C21	C23	1.387179
C21	H46	1.081223
C22	H47	1.078994

Total SCF energy

	Value	Units
Total Energy	-1400.13918234	Eh
Nuclear Repulsion	2183.94233730	Eh
Electronic Energy	-3584.08151964	Eh
One Electron Energy	-6251.68028870	Eh
Two Electron Energy	2667.59876906	Eh
Potential Energy	-2795.37980870	Eh
Kinetic Energy	1395.24062636	Eh
Virial Ratio	2.00351090
Dispersion correction	-0.029240821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.69991	44.33248	-1.36743
y	2.14669	-1.34435	0.80234
z	-2.87131	2.46885	-0.40246
μ [Debye]			4.15768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13918234	Eh
Final Single Point Energy	-1400.16842316
Nuclear Repulsion	2183.9423373	Eh
Dispersion correction	-0.029240821	Eh

Report data

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