Pirimicarb_0a

Title:	Pirimicarb_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285195
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C11H19N4O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

36
Pirimicarb_0a
C	-4.477606	-1.430852	0.000123
N	-3.510030	-0.340696	0.000131
C	-4.014785	1.028967	0.000383
C	-2.216900	-0.630454	-0.000066
O	-1.703437	-1.732349	-0.000171
O	-1.465312	0.543613	-0.000042
C	-0.125069	0.587266	-0.000019
N	0.568433	-0.574124	-0.000018
C	1.927428	-0.577668	0.000022
N	2.601057	0.568628	0.000013
C	1.933531	1.709538	-0.000010
C	2.748399	2.958850	-0.000019
C	0.519301	1.792944	-0.000011
C	-0.210943	3.101913	-0.000012
N	2.549368	-1.751596	0.000080
C	1.790258	-2.992814	0.000167
C	4.004513	-1.841323	-0.000007
H	-5.105542	-1.365658	-0.888064
H	-5.104812	-1.366383	0.888882
H	-3.952441	-2.379796	-0.000481
H	-3.692208	1.568935	-0.888435
H	-3.691381	1.568908	0.888911
H	-5.099833	0.982714	0.000897
H	3.805955	2.715561	-0.000021
H	2.515120	3.565594	0.876725
H	2.515113	3.565590	-0.876764
H	0.045625	3.692981	0.879647
H	-1.286823	2.953094	-0.000103
H	0.045758	3.693051	-0.879585
H	1.164979	-3.079642	-0.891219
H	1.164461	-3.079184	0.891231
H	2.489552	-3.822809	0.000601
H	4.429321	-0.844598	-0.000339
H	4.337197	-2.377652	-0.888480
H	4.337364	-2.377123	0.888724
H	-0.016709	-1.416732	-0.000051

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	N2	1.457616
C1	H19	1.089695
C1	H18	1.089693
C1	H20	1.084571
N2	C3	1.459710
N2	C4	1.325196
C3	H21	1.088861
C3	H22	1.088856
C3	H23	1.086034
C4	O6	1.394029
C4	O5	1.215655
O6	C7	1.340954
C7	C13	1.367067
C7	N8	1.352691
N8	C9	1.359000
N8	H36	1.025855
C9	N10	1.329575
C9	N15	1.328502
N10	C11	1.321842
C11	C12	1.491573
C11	C13	1.416687
C12	H26	1.091438
C12	H25	1.091438
C12	H24	1.085179
C13	C14	1.498885
C14	H27	1.090407
C14	H29	1.090407
C14	H28	1.086124
N15	C17	1.457909
N15	C16	1.454947
C16	H30	1.092283
C16	H31	1.092281
C16	H32	1.085313
C17	H35	1.089823
C17	H34	1.089822
C17	H33	1.083477

Total SCF energy

	Value	Units
Total Energy	-799.97669419	Eh
Nuclear Repulsion	1287.43104096	Eh
Electronic Energy	-2087.40773515	Eh
One Electron Energy	-3624.64319105	Eh
Two Electron Energy	1537.23545590	Eh
Potential Energy	-1595.83235960	Eh
Kinetic Energy	795.85566541	Eh
Virial Ratio	2.00517811
Dispersion correction	-0.014709130	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.19246	0.95516	-0.23730
y	2.15671	-2.12065	0.03606
z	0.00134	-0.00114	0.00020
μ [Debye]			0.61010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-799.97669419	Eh
Final Single Point Energy	-799.99361732
Nuclear Repulsion	1287.43104096	Eh
Zero point vibrational energy	0.30827234	Eh
Dispersion correction	-0.014709130	Eh


Total enthalpy	-799.66487655	Eh
Final Gibbs free energy	-799.73119368	Eh

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