ipconazole_RSR_CONF24_gas

Title:	ipconazole_RSR_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208256
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_RSR_CONF24_gas
Cl	4.885584	4.704947	-0.188305
O	-0.648865	-1.785455	1.335559
N	-1.534887	-3.464341	-0.955016
N	-1.942864	-4.029667	0.185385
N	-3.115362	-4.841389	-1.536366
C	-0.772854	-1.305847	0.027096
C	-2.148591	-0.625861	-0.317889
C	0.302449	-0.220844	-0.237070
C	-1.798776	0.785799	-0.812981
C	-0.354538	0.675195	-1.286095
C	-3.242771	-0.696015	0.759777
C	-0.493406	-2.461445	-0.955520
C	0.700989	0.548816	1.032222
C	-2.994081	0.164439	1.995789
C	-4.594875	-0.337935	0.144964
C	1.743618	1.592998	0.750359
C	-2.248579	-3.960204	-1.971492
C	1.420339	2.944182	0.690134
C	3.068076	1.230828	0.517495
C	2.376020	3.907489	0.403250
C	4.037378	2.176489	0.228429
C	-2.891835	-4.846685	-0.210839
C	3.682973	3.515431	0.170869
H	-2.564458	-1.161321	-1.180290
H	1.215502	-0.681149	-0.633838
H	-1.867808	1.517637	-0.005230
H	-2.472658	1.129457	-1.598596
H	-0.315787	0.200245	-2.271398
H	0.144500	1.638763	-1.393500
H	-3.310416	-1.738138	1.089031
H	0.454441	-2.937018	-0.693172
H	-0.410900	-2.090189	-1.977575
H	1.081176	-0.157069	1.771247
H	-0.173321	1.019112	1.487719
H	-1.175296	-2.593695	1.419604
H	-2.038360	-0.054082	2.466395
H	-3.027554	1.230549	1.761989
H	-3.774192	-0.016008	2.737305
H	-4.837896	-0.985009	-0.699660
H	-4.611901	0.694193	-0.211387
H	-5.396888	-0.440079	0.877383
H	-2.102417	-3.656981	-2.996856
H	0.399223	3.256490	0.874834
H	3.354494	0.186702	0.569122
H	2.105587	4.953659	0.363662
H	5.061770	1.877306	0.054108
H	-3.437451	-5.465049	0.484101

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	1.729227
O2	C6	1.399097
O2	H35	0.968217
N3	C12	1.445850
N3	C17	1.337333
N3	N4	1.336620
N4	C22	1.313415
N5	C22	1.344252
N5	C17	1.310395
C6	C7	1.572911
C6	C8	1.550255
C6	C12	1.542411
C7	C11	1.537373
C7	C9	1.536317
C7	H24	1.096995
C8	C13	1.536982
C8	C10	1.528061
C8	H25	1.096800
C9	C10	1.523776
C9	H26	1.092160
C9	H27	1.090600
C10	H28	1.094487
C10	H29	1.090430
C11	C15	1.527875
C11	C14	1.526419
C11	H30	1.094991
C12	H31	1.092433
C12	H32	1.090520
C13	C16	1.502278
C13	H34	1.092279
C13	H33	1.090401
C14	H37	1.091959
C14	H38	1.091320
C14	H36	1.087485
C15	H40	1.092046
C15	H39	1.091400
C15	H41	1.090915
C16	C19	1.392689
C16	C18	1.390624
C17	H42	1.079203
C18	C20	1.386935
C18	H43	1.083664
C19	C21	1.384695
C19	H44	1.083928
C20	C23	1.384137
C20	H45	1.081283
C21	C23	1.386247
C21	H46	1.081331
C22	H47	1.078431

Total SCF energy

	Value	Units
Total Energy	-1400.14269597	Eh
Nuclear Repulsion	2097.65181602	Eh
Electronic Energy	-3497.79451199	Eh
One Electron Energy	-6079.25767937	Eh
Two Electron Energy	2581.46316738	Eh
Potential Energy	-2795.39119728	Eh
Kinetic Energy	1395.24850130	Eh
Virial Ratio	2.00350776
Dispersion correction	-0.027085290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.08379	31.85496	-0.22883
y	-10.30433	10.14783	-0.15650
z	2.67605	-3.23974	-0.56369
μ [Debye]			1.59669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14269597	Eh
Final Single Point Energy	-1400.16978126
Nuclear Repulsion	2097.65181602	Eh
Dispersion correction	-0.027085290	Eh

Report data

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