mepanipyrim_CONF3_water

Title:	mepanipyrim_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396049
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
mepanipyrim_CONF3_water
N	1.173457	1.261625	0.004123
N	-0.873664	2.231311	0.006486
N	-0.685722	-0.134455	-0.001497
C	2.227767	0.353459	0.002319
C	-0.176896	1.089584	0.002972
C	-2.195130	2.136358	0.005983
C	2.098185	-1.037528	-0.018673
C	3.516299	0.903953	0.021302
C	-2.831723	0.897750	0.003149
C	-2.016175	-0.221716	-0.001557
C	3.233572	-1.838103	-0.019616
C	4.636467	0.092693	0.019775
C	-2.978265	3.405279	0.001139
C	4.506563	-1.290746	-0.000601
C	-2.577115	-1.535141	-0.006831
C	-3.047671	-2.644013	-0.004825
C	-3.607992	-3.980060	-0.008371
H	1.449144	2.232903	0.011390
H	1.125187	-1.497818	-0.033917
H	3.637045	1.981457	0.037460
H	-3.908314	0.814065	0.003449
H	3.107146	-2.913252	-0.035877
H	5.618118	0.548372	0.034829
H	-2.780060	3.970662	-0.910589
H	-4.048201	3.217466	0.060048
H	-2.690901	4.038756	0.840692
H	5.381048	-1.927367	-0.001551
H	-4.688175	-3.953672	0.131783
H	-3.401876	-4.481706	-0.954353
H	-3.176046	-4.584250	0.789713

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C4	1.391524
N1	H18	1.009672
N1	C5	1.361269
N2	C6	1.324873
N2	C5	1.337549
N3	C5	1.325592
N3	C10	1.333312
C4	C8	1.401327
C4	C7	1.397167
C6	C9	1.392626
C6	C13	1.491135
C7	H19	1.076487
C7	C11	1.389253
C8	H20	1.084369
C8	C12	1.383084
C9	H21	1.079839
C9	C10	1.385043
C10	C15	1.428204
C11	H22	1.082679
C11	C14	1.385809
C12	C14	1.389674
C12	H23	1.082363
C13	H24	1.090959
C13	H26	1.090285
C13	H25	1.087891
C14	H27	1.081671
C15	C16	1.204585
C16	C17	1.448790
C17	H29	1.090419
C17	H30	1.090211
C17	H28	1.089557

Solvation input


CPCM Dielectric	-0.02351384Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-705.59319629	Eh
Nuclear Repulsion	1051.93447995	Eh
Electronic Energy	-1757.52767624	Eh
One Electron Energy	-3042.00695619	Eh
Two Electron Energy	1284.47927995	Eh
Potential Energy	-1408.06524801	Eh
Kinetic Energy	702.47205172	Eh
Virial Ratio	2.00444309
Dispersion correction	-0.009635054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.08815	2.92089	-1.16727
y	-2.40030	2.48384	0.08354
z	-0.02818	0.02313	-0.00505
μ [Debye]			2.97457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.59319629	Eh
Final Single Point Energy	-705.60283134
CPCM Dielectric	-0.02351384	Eh
Nuclear Repulsion	1051.93447995	Eh
Dispersion correction	-0.009635054	Eh

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