ipconazole_RRS_CONF19_gas

Title:	ipconazole_RRS_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208353
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_CONF19_gas
Cl	4.898217	1.572805	1.734470
O	-0.879817	0.197238	1.147665
N	-0.571476	-2.079496	-0.608534
N	-0.164926	-2.504508	-1.809086
N	1.190090	-3.293749	-0.208293
C	-1.678233	0.120922	-0.005270
C	-3.098106	0.676355	0.280545
C	-1.236212	1.095085	-1.120540
C	-3.661796	0.971625	-1.123788
C	-2.444440	1.144037	-2.051738
C	-4.061763	-0.123593	1.164706
C	-1.810029	-1.349353	-0.448316
C	0.094211	0.885354	-1.843476
C	-3.490037	-0.460489	2.539678
C	-5.366543	0.654523	1.337201
C	1.305762	1.054823	-0.961626
C	0.245410	-2.566820	0.336856
C	1.549132	2.262943	-0.306590
C	2.216872	0.020982	-0.771973
C	2.649084	2.430829	0.516619
C	3.321206	0.167863	0.055228
C	0.893926	-3.224683	-1.521480
C	3.530349	1.374931	0.698188
H	-2.921641	1.631121	0.792726
H	-1.179497	2.069399	-0.617442
H	-4.290178	1.861718	-1.115213
H	-4.302383	0.152352	-1.461735
H	-2.389822	0.341934	-2.792609
H	-2.473625	2.077043	-2.615620
H	-4.316515	-1.060739	0.653455
H	-2.341699	-1.441451	-1.393731
H	-2.396166	-1.885167	0.298529
H	0.142639	1.630633	-2.644619
H	0.118908	-0.085792	-2.340104
H	0.039529	0.329348	0.894159
H	-3.180610	0.443990	3.065534
H	-4.244788	-0.957909	3.150924
H	-2.621057	-1.114029	2.494077
H	-5.866675	0.848959	0.388372
H	-5.184114	1.617001	1.821032
H	-6.066362	0.101312	1.964853
H	0.110947	-2.374304	1.389423
H	0.869554	3.096149	-0.440488
H	2.072290	-0.920426	-1.283607
H	2.821297	3.374652	1.015175
H	4.007770	-0.655473	0.194880
H	1.468453	-3.721109	-2.288117

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	1.727454
O2	C6	1.404475
O2	H35	0.962764
N3	C12	1.446649
N3	C17	1.341100
N3	N4	1.336878
N4	C22	1.312454
N5	C22	1.347940
N5	C17	1.310738
C6	C7	1.551204
C6	C8	1.545381
C6	C12	1.541223
C7	C9	1.541779
C7	C11	1.533066
C7	H24	1.097747
C8	C13	1.528610
C8	C10	1.526218
C8	H25	1.098004
C9	C10	1.540381
C9	H27	1.093512
C9	H26	1.089588
C10	H28	1.093271
C10	H29	1.090557
C11	C15	1.528944
C11	C14	1.526734
C11	H30	1.097506
C12	H32	1.090152
C12	H31	1.088561
C13	C16	1.508057
C13	H33	1.095270
C13	H34	1.091043
C14	H37	1.091191
C14	H36	1.091032
C14	H38	1.088265
C15	H40	1.092583
C15	H41	1.090750
C15	H39	1.090052
C16	C18	1.395656
C16	C19	1.391013
C17	H42	1.078443
C18	C20	1.384107
C18	H43	1.083507
C19	C21	1.387584
C19	H44	1.081167
C20	C23	1.387269
C20	H45	1.081211
C21	C23	1.383529
C21	H46	1.081090
C22	H47	1.079005

Total SCF energy

	Value	Units
Total Energy	-1400.13917092	Eh
Nuclear Repulsion	2183.44882130	Eh
Electronic Energy	-3583.58799223	Eh
One Electron Energy	-6250.68994683	Eh
Two Electron Energy	2667.10195461	Eh
Potential Energy	-2795.37881657	Eh
Kinetic Energy	1395.23964564	Eh
Virial Ratio	2.00351160
Dispersion correction	-0.029225129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.52382	44.16658	-1.35724
y	1.88205	-1.11395	0.76810
z	-3.36102	2.89564	-0.46538
μ [Debye]			4.13670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.13917092	Eh
Final Single Point Energy	-1400.16839605
Nuclear Repulsion	2183.4488213	Eh
Dispersion correction	-0.029225129	Eh

Report data

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