Pirimicarb_0d

Title:	Pirimicarb_0d
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285192
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_0d
C	-4.434412	-1.165018	-0.259396
N	-3.375152	-0.277654	0.194964
C	-3.662754	0.497392	1.388371
C	-2.269478	-0.186681	-0.546078
O	-1.972364	-0.785205	-1.536177
O	-1.412774	0.849922	-0.057886
C	-0.106936	0.648160	-0.032280
N	0.346325	-0.574119	0.072505
C	1.657786	-0.765925	0.089314
N	2.497295	0.302869	0.046124
C	2.043930	1.595675	-0.026218
C	3.092912	2.659108	-0.067799
C	0.703688	1.819733	-0.071013
C	0.073606	3.174095	-0.172613
N	2.166038	-1.992089	0.150625
C	1.300083	-3.167444	0.114163
C	3.600641	-2.205844	0.237167
H	-5.343599	-0.591179	-0.444652
H	-4.641370	-1.915861	0.503943
H	-4.126029	-1.656680	-1.175797
H	-4.452324	1.224094	1.188149
H	-2.780448	1.021345	1.735095
H	-4.003218	-0.175288	2.175939
H	4.095316	2.241585	0.011156
H	2.954661	3.363870	0.751174
H	3.031642	3.217272	-1.001818
H	-0.551742	3.376768	0.697078
H	-0.568569	3.229720	-1.051286
H	0.818003	3.962210	-0.244999
H	0.288435	-2.865484	-0.131857
H	1.306453	-3.667891	1.082666
H	1.666218	-3.852628	-0.648923
H	4.111414	-1.899926	-0.679927
H	3.782930	-3.266508	0.378154
H	4.031303	-1.684263	1.095253
H	3.492355	0.152469	0.047048

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	1.454610
C1	H18	1.090978
C1	H19	1.090543
C1	H20	1.084722
N2	C3	1.451768
N2	C4	1.334142
C3	H21	1.091607
C3	H23	1.090265
C3	H22	1.083147
C4	O6	1.430671
C4	O5	1.194489
O6	C7	1.321581
C7	C13	1.425200
C7	N8	1.307819
N8	C9	1.325520
C9	N10	1.359765
C9	N15	1.328743
N10	C11	1.371904
N10	H36	1.006362
C11	C12	1.494317
C11	C13	1.359580
C12	H26	1.089813
C12	H25	1.089275
C12	H24	1.088748
C13	C14	1.497205
C14	H27	1.090183
C14	H28	1.089747
C14	H29	1.086504
N15	C16	1.460365
N15	C17	1.453020
C16	H31	1.090177
C16	H32	1.088959
C16	H30	1.084038
C17	H33	1.093406
C17	H35	1.092624
C17	H34	1.085410

Total SCF energy

	Value	Units
Total Energy	-799.97299833	Eh
Nuclear Repulsion	1286.89696506	Eh
Electronic Energy	-2086.86996340	Eh
One Electron Energy	-3624.19752459	Eh
Two Electron Energy	1537.32756120	Eh
Potential Energy	-1595.83195294	Eh
Kinetic Energy	795.85895461	Eh
Virial Ratio	2.00516931
Dispersion correction	-0.014444471	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.18558	-0.71991	2.46567
y	0.14779	0.09218	0.23997
z	4.51060	-3.39354	1.11706
μ [Debye]			6.90741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-799.97299833	Eh
Final Single Point Energy	-799.98971574
Nuclear Repulsion	1286.89696506	Eh
Zero point vibrational energy	0.30855887	Eh
Dispersion correction	-0.014444471	Eh


Total enthalpy	-799.66045567	Eh
Final Gibbs free energy	-799.7272913	Eh

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