ipconazole_RRR_CONF53_water

Title:	ipconazole_RRR_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436653
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_CONF53_water
Cl	6.150056	0.748659	-0.255853
O	-2.325967	-0.814078	-1.363199
N	-2.792203	1.579174	0.261922
N	-2.970201	1.863698	-1.033494
N	-2.585895	3.739670	0.122329
C	-1.942062	-0.788629	-0.006900
C	-2.200876	-2.171475	0.690096
C	-0.420261	-0.570653	0.164332
C	-0.902398	-2.519324	1.440416
C	-0.111957	-1.217939	1.506620
C	-2.749435	-3.293880	-0.203185
C	-2.823273	0.218438	0.759281
C	0.132251	0.845992	-0.007575
C	-1.770624	-3.830378	-1.244549
C	-3.244877	-4.443067	0.672579
C	1.634401	0.845702	-0.070978
C	-2.563292	2.705312	0.931536
C	2.295861	0.518617	-1.252436
C	2.402847	1.139671	1.051543
C	3.680324	0.485659	-1.319690
C	3.789507	1.111203	1.006416
C	-2.831276	3.166708	-1.066579
C	4.417159	0.783029	-0.183777
H	-2.977074	-2.003724	1.445323
H	0.039356	-1.198014	-0.611040
H	-0.318490	-3.258366	0.887073
H	-1.099570	-2.947116	2.423398
H	-0.460303	-0.582487	2.327524
H	0.954729	-1.381036	1.663259
H	-3.617571	-2.891354	-0.733690
H	-2.537404	0.262837	1.809303
H	-3.856576	-0.133303	0.723688
H	-0.179691	1.478874	0.825635
H	-0.260548	1.294234	-0.924129
H	-2.480356	0.096797	-1.659127
H	-1.345036	-3.045909	-1.867449
H	-0.944555	-4.376193	-0.784782
H	-2.279970	-4.532333	-1.908031
H	-3.991922	-4.106822	1.394277
H	-2.426751	-4.900688	1.233623
H	-3.701736	-5.228830	0.068531
H	-2.389441	2.726842	1.995570
H	1.724592	0.289632	-2.144117
H	1.916078	1.400306	1.983476
H	4.175228	0.235187	-2.248113
H	4.367905	1.345467	1.889741
H	-2.916861	3.719986	-1.988235

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	1.734736
O2	C6	1.409815
O2	H35	0.970104
N3	C17	1.330026
N3	C12	1.449115
N3	N4	1.338185
N4	C22	1.310813
N5	C22	1.342386
N5	C17	1.313478
C6	C12	1.541995
C6	C7	1.570048
C6	C8	1.546839
C7	H24	1.095898
C7	C11	1.535793
C7	C9	1.539488
C8	H25	1.098195
C8	C10	1.521765
C8	C13	1.530263
C9	H26	1.092392
C9	H27	1.090017
C9	C10	1.524068
C10	H28	1.095001
C10	H29	1.090392
C11	H30	1.094131
C11	C14	1.526545
C11	C15	1.527434
C12	H32	1.092110
C12	H31	1.089146
C13	H33	1.091827
C13	H34	1.093290
C13	C16	1.503487
C14	H36	1.088357
C14	H38	1.091963
C14	H37	1.091645
C15	H41	1.091338
C15	H39	1.091781
C15	H40	1.092482
C16	C18	1.392967
C16	C19	1.391754
C17	H42	1.078358
C18	C20	1.386487
C18	H43	1.083456
C19	C21	1.387686
C19	H44	1.083224
C20	C23	1.386237
C20	H45	1.081497
C21	H46	1.081521
C21	C23	1.384993
C22	H47	1.078374

Solvation input


CPCM Dielectric	-0.03067202Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.15769097	Eh
Nuclear Repulsion	2111.05273112	Eh
Electronic Energy	-3511.21042209	Eh
One Electron Energy	-6106.10216861	Eh
Two Electron Energy	2594.89174653	Eh
Potential Energy	-2795.42063985	Eh
Kinetic Energy	1395.26294889	Eh
Virial Ratio	2.00350811
Dispersion correction	-0.026692172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.45509	30.38721	-1.06788
y	-27.11983	26.57552	-0.54431
z	5.74295	-4.06187	1.68108
μ [Debye]			5.24786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.15769097	Eh
Final Single Point Energy	-1400.18438314
CPCM Dielectric	-0.03067202	Eh
Nuclear Repulsion	2111.05273112	Eh
Dispersion correction	-0.026692172	Eh

Report data

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