cyclopyrimorate_CONF41_gas

Title:	cyclopyrimorate_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375425
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20ClN3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cyclopyrimorate_CONF41_gas
Cl	-4.846870	0.327471	1.114180
O	0.424642	-1.011523	-0.477823
O	3.341356	4.178778	-1.689077
O	0.090712	1.430227	0.284415
O	-0.936386	3.446997	0.236500
N	1.320847	3.257975	0.022943
N	-1.762893	-1.569141	-0.109575
N	-2.989329	-1.251547	0.260149
C	1.298841	-2.365053	1.783723
C	1.213067	-3.134603	3.063751
C	0.079783	-2.248328	2.658018
C	1.216336	-3.044835	0.462809
C	0.737869	-2.351138	-0.643176
C	1.618556	-4.360828	0.269147
C	0.630102	-2.910295	-1.908446
C	1.526666	-4.952169	-0.980368
C	1.038097	-4.231480	-2.056972
C	0.080032	-2.123876	-3.059237
C	1.543636	4.682377	-0.150360
C	2.517380	2.459908	-0.194798
C	2.168320	4.931834	-1.514028
C	3.105070	2.801748	-1.556166
C	-0.812952	-0.679814	-0.096241
C	0.068708	2.789818	0.179941
C	-1.015631	0.661121	0.302044
C	-2.281640	0.998774	0.694004
C	-3.230402	-0.031360	0.642288
H	1.961173	-1.504794	1.801607
H	1.050238	-4.203538	3.018176
H	1.847257	-2.824570	3.883572
H	-0.076663	-1.323404	3.197840
H	-0.828776	-2.723837	2.312965
H	2.013922	-4.923186	1.104692
H	1.844914	-5.977071	-1.117242
H	0.966561	-4.698529	-3.031358
H	0.601769	-1.176028	-3.193811
H	-0.977580	-1.899379	-2.910213
H	0.167482	-2.685023	-3.988112
H	0.602874	5.219009	-0.053928
H	2.215785	5.032991	0.639399
H	3.240977	2.695577	0.592087
H	2.299121	1.397496	-0.138206
H	1.430748	4.697323	-2.295778
H	2.441219	5.983176	-1.616173
H	2.423248	2.441681	-2.341180
H	4.061970	2.294371	-1.687827
H	-2.553053	1.986677	1.025963

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	C27	1.721746
O2	C23	1.336890
O2	C13	1.385648
O3	C21	1.404902
O3	C22	1.403463
O4	C25	1.347527
O4	C24	1.363777
O5	C24	1.202205
N6	C19	1.452098
N6	C20	1.454652
N6	C24	1.345983
N7	N8	1.319737
N7	C23	1.301333
N8	C27	1.301154
C9	H28	1.085840
C9	C10	1.496007
C9	C12	1.487859
C9	C11	1.504699
C10	H29	1.082226
C10	H30	1.081861
C10	C11	1.494803
C11	H32	1.081966
C11	H31	1.082297
C12	C14	1.389649
C12	C13	1.390449
C13	C15	1.387508
C14	H33	1.081987
C14	C16	1.385430
C15	C17	1.390701
C15	C18	1.498450
C16	C17	1.384619
C16	H34	1.081869
C17	H35	1.082904
C18	H36	1.090291
C18	H38	1.088734
C18	H37	1.091398
C19	C21	1.520542
C19	H40	1.094730
C19	H39	1.087339
C20	H41	1.094678
C20	C22	1.521695
C20	H42	1.086075
C21	H44	1.090975
C21	H43	1.100064
C22	H46	1.091065
C22	H45	1.100353
C23	C25	1.413441
C25	C26	1.367633
C26	H47	1.076947
C26	C27	1.401428

Total SCF energy

	Value	Units
Total Energy	-1661.47630675	Eh
Nuclear Repulsion	2687.56629080	Eh
Electronic Energy	-4349.04259755	Eh
One Electron Energy	-7614.88172211	Eh
Two Electron Energy	3265.83912456	Eh
Potential Energy	-3317.32151480	Eh
Kinetic Energy	1655.84520805	Eh
Virial Ratio	2.00340074
Dispersion correction	-0.024582847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.18709	-28.42409	1.76301
y	-1.78074	2.52747	0.74673
z	-5.36851	5.33241	-0.03610
μ [Debye]			4.86746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.47630675	Eh
Final Single Point Energy	-1661.50088959
Nuclear Repulsion	2687.5662908	Eh
Dispersion correction	-0.024582847	Eh

Report data

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