cyclopyrimorate_CONF40_gas

Title:	cyclopyrimorate_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375426
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_CONF40_gas
Cl	-4.912239	0.510245	1.420500
O	0.028563	-1.002626	-0.905262
O	3.974329	3.629771	-0.519980
O	-0.298702	1.541406	-0.537955
O	-0.520424	3.091955	1.093890
N	1.217347	3.154236	-0.375559
N	-2.028240	-1.525738	-0.045660
N	-3.174615	-1.163933	0.497386
C	0.656347	-2.206002	1.600213
C	1.412298	-0.934793	1.849205
C	1.791937	-2.186663	2.575651
C	0.779085	-2.929305	0.306497
C	0.406435	-2.331231	-0.892191
C	1.240495	-4.239249	0.254368
C	0.482237	-2.976974	-2.119631
C	1.328142	-4.914661	-0.951266
C	0.955393	-4.283884	-2.127285
C	0.067481	-2.280623	-3.381300
C	1.777963	4.387191	0.146369
C	2.008736	2.551925	-1.436809
C	3.226295	4.158726	0.544578
C	3.447000	2.407990	-0.963653
C	-1.126680	-0.634555	-0.345542
C	0.088066	2.652304	0.155021
C	-1.307099	0.747259	-0.125901
C	-2.495575	1.133700	0.427124
C	-3.394988	0.100145	0.718400
H	-0.336451	-2.255318	2.038033
H	2.082112	-0.585454	1.073832
H	0.918036	-0.143481	2.398687
H	1.560412	-2.264770	3.629486
H	2.716585	-2.671030	2.288525
H	1.531097	-4.727935	1.175710
H	1.688941	-5.934167	-0.976134
H	1.023548	-4.813737	-3.069300
H	-0.978546	-1.972731	-3.344947
H	0.186220	-2.938284	-4.240857
H	0.661542	-1.384874	-3.566157
H	1.721902	5.159802	-0.628203
H	1.194451	4.723800	1.000056
H	1.613705	1.578712	-1.713410
H	1.969135	3.194867	-2.322574
H	3.690073	5.104515	0.828283
H	3.260264	3.490814	1.417954
H	4.075807	2.060695	-1.784924
H	3.485908	1.650442	-0.165813
H	-2.740864	2.161854	0.638605

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	1.721388
O2	C23	1.335421
O2	C13	1.381358
O3	C22	1.402737
O3	C21	1.404504
O4	C24	1.365247
O4	C25	1.348081
O5	C24	1.202093
N6	C19	1.451509
N6	C20	1.454416
N6	C24	1.344889
N7	N8	1.319082
N7	C23	1.302669
N8	C27	1.302039
C9	C12	1.487257
C9	H28	1.086170
C9	C10	1.499810
C9	C11	1.497137
C10	H29	1.082540
C10	C11	1.496338
C10	H30	1.082774
C11	H31	1.081791
C11	H32	1.082602
C12	C13	1.390472
C12	C14	1.389809
C13	C15	1.389006
C14	C16	1.384708
C14	H33	1.082652
C15	C17	1.389946
C15	C18	1.499579
C16	H34	1.081752
C16	C17	1.385584
C17	H35	1.082950
C18	H37	1.088786
C18	H36	1.091005
C18	H38	1.090618
C19	C21	1.519353
C19	H40	1.087462
C19	H39	1.095460
C20	C22	1.520920
C20	H42	1.095227
C20	H41	1.086140
C21	H43	1.090915
C21	H44	1.100021
C22	H45	1.091099
C22	H46	1.100882
C23	C25	1.410746
C25	C26	1.366619
C26	H47	1.077957
C26	C27	1.400722

Total SCF energy

	Value	Units
Total Energy	-1661.47566246	Eh
Nuclear Repulsion	2710.49980019	Eh
Electronic Energy	-4371.97546264	Eh
One Electron Energy	-7660.69635949	Eh
Two Electron Energy	3288.72089685	Eh
Potential Energy	-3317.33244228	Eh
Kinetic Energy	1655.85677982	Eh
Virial Ratio	2.00339334
Dispersion correction	-0.025384426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.72340	-33.14138	1.58201
y	-1.04842	1.87611	0.82769
z	-6.32598	5.59781	-0.72817
μ [Debye]			4.90117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.47566246	Eh
Final Single Point Energy	-1661.50104688
Nuclear Repulsion	2710.49980019	Eh
Dispersion correction	-0.025384426	Eh

Report data

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