imazethapyr_CONF3_gas

Title:	imazethapyr_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430030
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
imazethapyr_CONF3_gas
O	3.306523	2.433724	0.216103
O	-0.680846	-2.485926	-1.665838
O	-0.619409	-2.718384	0.560893
N	1.297085	-0.410643	-0.470493
N	1.110648	1.751433	0.077426
N	-1.613175	1.597391	-0.095303
C	2.654047	0.104058	-0.333218
C	3.375490	-0.694763	0.779528
C	2.473912	1.585356	0.030745
C	3.368137	-0.003929	-1.679097
C	4.845201	-0.319252	0.940384
C	2.649142	-0.602288	2.118261
C	0.505717	0.550286	-0.222128
C	-0.957452	0.452960	-0.230193
C	-1.605687	-0.771375	-0.372214
C	-3.690414	0.425999	-0.264315
C	-2.990359	-0.766599	-0.390248
C	-2.933173	1.582597	-0.111991
C	-5.189365	0.463759	-0.233023
C	-0.883308	-2.081932	-0.417143
C	-5.737581	0.200585	1.168469
H	3.323815	-1.737371	0.447003
H	3.535143	-1.051436	-1.931200
H	2.768023	0.440838	-2.473174
H	4.327516	0.509641	-1.656472
H	4.971420	0.721103	1.237217
H	5.297185	-0.941959	1.713833
H	5.418561	-0.478617	0.027703
H	3.143199	-1.239497	2.852737
H	1.614945	-0.937243	2.046553
H	2.662205	0.413717	2.519143
H	0.615951	2.607941	0.267642
H	-3.532416	-1.699126	-0.499965
H	-3.424650	2.544311	-0.002443
H	-5.538650	1.436005	-0.587136
H	-5.589292	-0.276633	-0.929337
H	-5.422909	-0.774989	1.539848
H	-6.827191	0.224440	1.170905
H	-5.384290	0.950445	1.876472
H	-0.189677	-3.318414	-1.641590

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C9	1.203049
O2	C20	1.327946
O2	H40	0.966887
O3	C20	1.196356
N4	C7	1.457775
N4	C13	1.269383
N5	H32	1.007230
N5	C9	1.374136
N5	C13	1.377835
N6	C18	1.320186
N6	C14	1.325855
C7	C9	1.535956
C7	C10	1.527408
C7	C8	1.548160
C8	C11	1.525429
C8	C12	1.525890
C8	H22	1.095570
C10	H25	1.088427
C10	H24	1.090189
C10	H23	1.090283
C11	H26	1.089211
C11	H27	1.090998
C11	H28	1.089553
C12	H29	1.090680
C12	H30	1.089450
C12	H31	1.092311
C13	C14	1.466425
C14	C15	1.392614
C15	C17	1.384798
C15	C20	1.497134
C16	C19	1.499753
C16	C18	1.390804
C16	C17	1.388606
C17	H33	1.084191
C18	H34	1.085562
C19	H35	1.092089
C19	C21	1.527737
C19	H36	1.092234
C21	H38	1.089874
C21	H37	1.090269
C21	H39	1.090125

Total SCF energy

	Value	Units
Total Energy	-973.11277670	Eh
Nuclear Repulsion	1726.06866935	Eh
Electronic Energy	-2699.18144605	Eh
One Electron Energy	-4752.39621853	Eh
Two Electron Energy	2053.21477248	Eh
Potential Energy	-1942.13810030	Eh
Kinetic Energy	969.02532360	Eh
Virial Ratio	2.00421811
Dispersion correction	-0.019961496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.96699	-3.94689	-1.97989
y	-2.20513	1.74639	-0.45874
z	5.93983	-6.51476	-0.57492
μ [Debye]			5.36852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.1127767	Eh
Final Single Point Energy	-973.1327382
Nuclear Repulsion	1726.06866935	Eh
Dispersion correction	-0.019961496	Eh

Report data

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