Pyraclofos_CONF170_gas

Title:	Pyraclofos_CONF170_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393743
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Pyraclofos_CONF170_gas
Cl	-6.355297	-2.398935	-0.117784
S	3.166715	0.431894	-1.184175
P	2.847334	0.753154	0.846923
O	1.756465	1.948167	0.947255
O	4.092486	1.624299	1.310562
O	2.521450	-0.468475	1.607376
N	-1.484080	0.918140	0.110757
N	-1.380217	1.978671	-0.686219
C	2.470933	-1.245472	-1.418890
C	1.050200	-1.234898	-1.953562
C	0.499044	1.707974	0.489245
C	-2.643456	0.125415	0.071173
C	-0.368252	0.711329	0.854013
C	-0.180900	2.469775	-0.474805
C	0.515195	-2.647317	-2.146931
C	5.231803	1.021206	1.940948
C	-2.580256	-1.227276	0.377562
C	-3.854709	0.697768	-0.296768
C	-3.725733	-2.004197	0.330074
C	-4.996004	-0.080686	-0.356533
C	6.136576	0.306576	0.962030
C	-4.929785	-1.429018	-0.039957
H	2.543560	-1.782203	-0.473777
H	3.147388	-1.730545	-2.124729
H	0.408082	-0.687036	-1.263326
H	1.017115	-0.687990	-2.897964
H	-0.273407	-0.078967	1.578483
H	0.507191	-3.201214	-1.206609
H	1.119820	-3.214382	-2.856504
H	-0.505992	-2.627529	-2.526621
H	0.165590	3.341415	-1.006694
H	4.900086	0.342920	2.729438
H	5.756775	1.850637	2.412883
H	-1.637765	-1.695367	0.629272
H	-3.898968	1.748744	-0.543140
H	-3.673572	-3.058108	0.564174
H	-5.937950	0.364834	-0.644348
H	7.041713	-0.011985	1.480190
H	5.665739	-0.581253	0.541813
H	6.429676	0.958279	0.140046

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	C22	1.725943
S2	P3	2.081002
S2	C9	1.831054
P3	O4	1.621147
P3	O5	1.588791
P3	O6	1.475421
O4	C11	1.359623
O5	C16	1.434974
N7	C12	1.405038
N7	C13	1.356566
N7	N8	1.330671
N8	C14	1.313103
C9	C10	1.518048
C9	H23	1.089309
C9	H24	1.091373
C10	H26	1.091832
C10	C15	1.522678
C10	H25	1.090364
C11	C14	1.404299
C11	C13	1.370605
C12	C18	1.389281
C12	C17	1.388395
C13	H27	1.076299
C14	H31	1.078294
C15	H28	1.091362
C15	H29	1.091159
C15	H30	1.089669
C16	C21	1.512478
C16	H33	1.089162
C16	H32	1.091707
C17	C19	1.384911
C17	H34	1.082015
C18	H35	1.080374
C18	C20	1.382793
C19	H36	1.080857
C19	C22	1.384736
C20	C22	1.386580
C20	H37	1.081012
C21	H38	1.090525
C21	H40	1.089166
C21	H39	1.089270

Total SCF energy

	Value	Units
Total Energy	-2079.45102352	Eh
Nuclear Repulsion	2293.35504701	Eh
Electronic Energy	-4372.80607053	Eh
One Electron Energy	-7417.23235726	Eh
Two Electron Energy	3044.42628673	Eh
Potential Energy	-4153.03966163	Eh
Kinetic Energy	2073.58863811	Eh
Virial Ratio	2.00282717
Dispersion correction	-0.020662321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.67156	-26.76935	0.90220
y	-7.38916	6.98283	-0.40633
z	-6.14391	5.98522	-0.15869
μ [Debye]			2.54721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45102352	Eh
Final Single Point Energy	-2079.47168584
Nuclear Repulsion	2293.35504701	Eh
Dispersion correction	-0.020662321	Eh

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