ipconazole_RRR_CONF38_gas

Title:	ipconazole_RRR_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436710
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_RRR_CONF38_gas
Cl	6.726798	-0.415070	0.269720
O	-1.577532	0.085585	-1.671755
N	-3.410681	1.576381	0.120216
N	-4.009822	1.340469	-1.050662
N	-5.531261	1.885703	0.493245
C	-1.452084	0.098062	-0.277812
C	-2.139437	-1.084646	0.481803
C	0.036969	-0.059885	0.072783
C	-1.147848	-1.486545	1.599966
C	0.027458	-0.507624	1.526410
C	-2.594639	-2.257207	-0.403702
C	-1.976969	1.444504	0.263372
C	0.932721	1.138216	-0.239481
C	-1.477924	-2.987739	-1.144408
C	-3.406487	-3.245175	0.432529
C	2.388565	0.785454	-0.116416
C	-4.335754	1.897957	1.030542
C	3.120085	1.102195	1.022334
C	3.032914	0.087798	-1.134401
C	4.451821	0.737459	1.151286
C	4.362193	-0.284427	-1.025305
C	-5.279988	1.535850	-0.779929
C	5.066045	0.043276	0.123010
H	-3.056679	-0.714608	0.952087
H	0.390536	-0.902028	-0.534137
H	-0.781470	-2.501954	1.440276
H	-1.618937	-1.489768	2.583240
H	-0.127057	0.350228	2.190140
H	0.971521	-0.960647	1.829383
H	-3.271576	-1.844087	-1.158367
H	-1.499639	2.270062	-0.268422
H	-1.755800	1.557031	1.325458
H	0.708669	1.969677	0.435724
H	0.723266	1.487072	-1.254145
H	-2.478228	0.355436	-1.904060
H	-1.895040	-3.811058	-1.726784
H	-0.951399	-2.334900	-1.836668
H	-0.747201	-3.427469	-0.462508
H	-2.793368	-3.726558	1.197718
H	-3.819948	-4.037243	-0.193436
H	-4.241242	-2.755995	0.938018
H	-4.096454	2.131434	2.056758
H	2.645401	1.647451	1.829450
H	2.486300	-0.168224	-2.034531
H	5.007034	0.993430	2.043122
H	4.849170	-0.821899	-1.827253
H	-6.046340	1.421883	-1.530175

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	1.729076
O2	C6	1.399632
O2	H35	0.968524
N3	C12	1.446864
N3	C17	1.337111
N3	N4	1.336256
N4	C22	1.313313
N5	C17	1.310754
N5	C22	1.344064
C6	C8	1.537902
C6	C12	1.543143
C6	C7	1.564694
C7	H24	1.095184
C7	C11	1.538255
C7	C9	1.547598
C8	C13	1.528177
C8	C10	1.521050
C8	H25	1.096616
C9	C10	1.531353
C9	H26	1.091233
C9	H27	1.090304
C10	H29	1.090081
C10	H28	1.095592
C11	C15	1.527894
C11	C14	1.526229
C11	H30	1.094729
C12	H32	1.090690
C12	H31	1.091877
C13	H33	1.094271
C13	C16	1.503020
C13	H34	1.093213
C14	H36	1.091330
C14	H38	1.091928
C14	H37	1.087498
C15	H39	1.092318
C15	H41	1.091619
C15	H40	1.090942
C16	C19	1.392194
C16	C18	1.390035
C17	H42	1.079303
C18	C20	1.386788
C18	H43	1.083543
C19	H44	1.083775
C19	C21	1.384715
C20	H45	1.081274
C20	C23	1.384382
C21	H46	1.081269
C21	C23	1.386154
C22	H47	1.078496

Total SCF energy

	Value	Units
Total Energy	-1400.14441256	Eh
Nuclear Repulsion	2091.29501965	Eh
Electronic Energy	-3491.43943221	Eh
One Electron Energy	-6066.48446854	Eh
Two Electron Energy	2575.04503634	Eh
Potential Energy	-2795.39903154	Eh
Kinetic Energy	1395.25461898	Eh
Virial Ratio	2.00350459
Dispersion correction	-0.026414642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.55138	29.30450	-0.24688
y	-13.90474	14.13430	0.22956
z	2.69711	-2.04701	0.65011
μ [Debye]			1.86139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14441256	Eh
Final Single Point Energy	-1400.1708272
Nuclear Repulsion	2091.29501965	Eh
Dispersion correction	-0.026414642	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License