pyrazolynate_CONF32_gas

Title:	pyrazolynate_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376844
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16Cl2N2O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
pyrazolynate_CONF32_gas
Cl	-0.289706	0.999735	2.082198
Cl	-2.887670	5.385782	0.535257
S	1.106411	-3.267838	-0.240339
O	1.963396	-2.105048	-1.076596
O	1.518490	-3.179099	1.139271
O	1.316952	-4.441412	-1.039302
O	-0.013386	-0.004210	-1.978956
N	3.471194	-0.858748	0.189320
N	3.658743	0.374568	0.666463
C	1.664267	0.261059	-0.370566
C	2.306233	-0.966960	-0.453438
C	2.588114	1.066457	0.348418
C	0.402691	0.600050	-1.015011
C	-0.528353	-2.668439	-0.422132
C	-0.382474	1.786686	-0.533207
C	2.526979	2.515411	0.690208
C	4.455897	-1.883853	0.432462
C	-1.116556	-1.980891	0.625548
C	-1.169636	-2.815863	-1.644361
C	-3.020896	-1.518660	-0.787515
C	-2.362743	-1.409013	0.432032
C	-2.413312	-2.243072	-1.812806
C	-0.749987	2.044624	0.783905
C	-0.844417	2.664710	-1.512791
C	-4.337398	-0.840537	-1.013690
C	-1.525069	3.145627	1.118389
C	-1.601526	3.777828	-1.203974
C	-1.936248	4.010962	0.120627
H	2.176067	3.115967	-0.148107
H	1.865196	2.709549	1.533706
H	3.521213	2.861133	0.966000
H	4.388246	-2.652934	-0.332237
H	5.439957	-1.426102	0.393562
H	4.304881	-2.339537	1.409158
H	-0.612999	-1.886821	1.576154
H	-0.701598	-3.356039	-2.455446
H	-2.822800	-0.861874	1.244899
H	-2.916324	-2.343971	-2.766152
H	-0.593219	2.464878	-2.545755
H	-4.187854	0.109413	-1.530497
H	-5.002250	-1.445131	-1.629921
H	-4.848810	-0.625842	-0.076594
H	-1.805890	3.320010	2.147277
H	-1.932504	4.452461	-1.980508

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	C23	1.728935
Cl2	C28	1.722571
S3	C14	1.750652
S3	O4	1.669080
S3	O6	1.435251
S3	O5	1.442570
O4	C11	1.342053
O7	C13	1.211379
N8	C17	1.442081
N8	C11	1.334909
N8	N9	1.335630
N9	C12	1.313815
C10	C12	1.420949
C10	C13	1.456639
C10	C11	1.388171
C12	C16	1.489975
C13	C15	1.502240
C14	C18	1.384319
C14	C19	1.388100
C15	C24	1.394239
C15	C23	1.391539
C16	H31	1.088157
C16	H30	1.089557
C16	H29	1.089302
C17	H33	1.086013
C17	H34	1.088296
C17	H32	1.086659
C18	C21	1.384729
C18	H35	1.079847
C19	C22	1.379563
C19	H36	1.081068
C20	C25	1.498060
C20	C21	1.390138
C20	C22	1.394687
C21	H37	1.082482
C22	H38	1.082622
C23	C26	1.387386
C24	C27	1.381164
C24	H39	1.081688
C25	H42	1.088938
C25	H41	1.089634
C25	H40	1.091722
C26	C28	1.383258
C26	H43	1.080685
C27	C28	1.385986
C27	H44	1.080593

Total SCF energy

	Value	Units
Total Energy	-2462.75365641	Eh
Nuclear Repulsion	3336.36331838	Eh
Electronic Energy	-5799.11697479	Eh
One Electron Energy	-10019.10244260	Eh
Two Electron Energy	4219.98546781	Eh
Potential Energy	-4918.64656276	Eh
Kinetic Energy	2455.89290635	Eh
Virial Ratio	2.00279359
Dispersion correction	-0.031376129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.87620	-1.87625	-1.00005
y	-7.44238	8.54317	1.10079
z	-6.66058	6.46664	-0.19394
μ [Debye]			3.81224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2462.75365641	Eh
Final Single Point Energy	-2462.78503254
Nuclear Repulsion	3336.36331838	Eh
Dispersion correction	-0.031376129	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License