triforine_RR_CONF4_octanol

Title:	triforine_RR_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432736
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H14Cl6N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
triforine_RR_CONF4_octanol
Cl	3.763296	2.069056	0.100027
Cl	3.288696	0.341632	2.356811
Cl	5.402678	-0.239647	0.492380
Cl	-5.402124	-0.261065	-0.465341
Cl	-3.729274	2.057277	-0.501837
Cl	-3.267693	-0.072550	-2.385763
O	3.779893	-2.557521	-1.934480
O	-3.810703	-2.117720	2.366541
N	1.421394	-0.407153	0.155304
N	-1.425710	-0.408206	-0.063624
N	3.140695	-0.400869	-1.571675
N	-3.160801	-0.067792	1.613846
C	-0.691617	0.805562	0.248446
C	0.700424	0.747419	-0.352092
C	-0.706117	-1.566243	0.444350
C	0.686010	-1.625647	-0.147626
C	2.807307	-0.531206	-0.174826
C	-2.815425	-0.457424	0.269175
C	3.747341	0.380812	0.660305
C	-3.736417	0.293542	-0.731500
C	3.574185	-1.427809	-2.329491
C	-3.606347	-0.934016	2.545213
H	-0.602419	0.969583	1.332773
H	-1.187181	1.675252	-0.176645
H	-0.629909	-1.555272	1.542043
H	-1.236871	-2.476504	0.160259
H	1.206592	1.668746	-0.073845
H	0.610610	0.732617	-1.448655
H	0.608415	-1.801688	-1.231092
H	1.206530	-2.480705	0.287542
H	3.101535	-1.540418	0.119105
H	-3.118287	-1.500754	0.163121
H	2.984098	0.478915	-2.040199
H	-3.006797	0.884247	1.910991
H	3.727147	-1.125805	-3.374853
H	-3.771207	-0.440979	3.513308

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	C19	1.778857
Cl2	C19	1.757846
Cl3	C19	1.775756
Cl4	C20	1.775672
Cl5	C20	1.778639
Cl6	C20	1.757928
O7	C21	1.214331
O8	C22	1.214430
N9	C16	1.455089
N9	C17	1.430080
N9	C14	1.452682
N10	C15	1.454958
N10	C18	1.429855
N10	C13	1.452416
N11	H33	1.008988
N11	C17	1.441986
N11	C21	1.347889
N12	H34	1.009153
N12	C22	1.347702
N12	C18	1.441956
C13	H23	1.100284
C13	H24	1.087496
C13	C14	1.517170
C14	H27	1.087415
C14	H28	1.100335
C15	H25	1.100390
C15	H26	1.091321
C15	C16	1.513929
C16	H29	1.100414
C16	H30	1.091529
C17	H31	1.091547
C17	C19	1.553346
C18	H32	1.091563
C18	C20	1.553553
C21	H35	1.098811
C22	H36	1.098850

Solvation input


CPCM Dielectric	-0.03753818Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3520.31219066	Eh
Nuclear Repulsion	2984.42962795	Eh
Electronic Energy	-6504.74181860	Eh
One Electron Energy	-10791.61117447	Eh
Two Electron Energy	4286.86935586	Eh
Potential Energy	-7033.42278986	Eh
Kinetic Energy	3513.11059920	Eh
Virial Ratio	2.00204992
Dispersion correction	-0.024553749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18263	0.16995	-0.01268
y	-11.25927	14.01788	2.75861
z	1.18643	-1.42932	-0.24289
μ [Debye]			7.03903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.31219066	Eh
Final Single Point Energy	-3520.33674441
CPCM Dielectric	-0.03753818	Eh
Nuclear Repulsion	2984.42962795	Eh
Dispersion correction	-0.024553749	Eh

Report data

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