Pyraclofos_CONF121_gas

Title:	Pyraclofos_CONF121_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393751
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_CONF121_gas
Cl	-6.438448	-2.113861	0.599015
S	3.299021	-0.366511	-0.836621
P	2.765011	1.154618	0.478745
O	1.756783	2.092008	-0.377464
O	3.968198	2.192975	0.492091
O	2.268997	0.664065	1.778775
N	-1.402996	0.637165	-0.774916
N	-1.131253	0.912216	-2.048521
C	2.834894	-1.861257	0.116966
C	1.348576	-2.170348	0.163112
C	0.557790	1.562933	-0.742094
C	-2.600350	-0.015689	-0.438140
C	-0.408980	1.021381	0.062809
C	0.057241	1.470427	-2.051416
C	0.695820	-2.332125	-1.199258
C	4.994271	2.118238	1.490648
C	-2.727840	-0.674224	0.778033
C	-3.661039	-0.011272	-1.335777
C	-3.912683	-1.312791	1.103110
C	-4.839546	-0.659557	-1.015891
C	5.940727	0.955276	1.284927
C	-4.965202	-1.306013	0.203531
H	3.249488	-1.774407	1.119915
H	3.378870	-2.657031	-0.396398
H	1.238466	-3.095471	0.737861
H	0.842372	-1.395898	0.740126
H	-0.451594	0.917184	1.132800
H	1.169671	-3.128616	-1.776426
H	0.758020	-1.415611	-1.785021
H	-0.359434	-2.583867	-1.095350
H	0.520250	1.788370	-2.972007
H	4.539796	2.076716	2.482487
H	5.528618	3.063565	1.408113
H	-1.904003	-0.719133	1.477444
H	-3.558259	0.493796	-2.284486
H	-4.006356	-1.825218	2.049998
H	-5.663199	-0.655834	-1.715939
H	5.456471	-0.004785	1.461808
H	6.352920	0.947602	0.276702
H	6.769282	1.039771	1.989053

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	1.726117
S2	C9	1.832760
S2	P3	2.080670
P3	O6	1.475381
P3	O5	1.589347
P3	O4	1.621209
O4	C11	1.360316
O5	C16	1.433711
N7	C12	1.404739
N7	C13	1.355534
N7	N8	1.331002
N8	C14	1.313060
C9	C10	1.518818
C9	H24	1.092112
C9	H23	1.088732
C10	H26	1.090395
C10	H25	1.094675
C10	C15	1.519314
C11	C13	1.369595
C11	C14	1.404789
C12	C18	1.389544
C12	C17	1.388884
C13	H27	1.075897
C14	H31	1.078403
C15	H29	1.089488
C15	H30	1.089831
C15	H28	1.091813
C16	C21	1.513466
C16	H33	1.089028
C16	H32	1.091795
C17	H34	1.081619
C17	C19	1.384665
C18	H35	1.079679
C18	C20	1.382563
C19	H36	1.080719
C19	C22	1.384588
C20	H37	1.080965
C20	C22	1.385888
C21	H40	1.090613
C21	H39	1.089256
C21	H38	1.089728

Total SCF energy

	Value	Units
Total Energy	-2079.45085753	Eh
Nuclear Repulsion	2315.37395262	Eh
Electronic Energy	-4394.82481014	Eh
One Electron Energy	-7461.35490132	Eh
Two Electron Energy	3066.53009118	Eh
Potential Energy	-4153.04439719	Eh
Kinetic Energy	2073.59353966	Eh
Virial Ratio	2.00282472
Dispersion correction	-0.022005586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.59508	-27.56047	1.03462
y	-6.57396	6.21625	-0.35772
z	2.13470	-1.80788	0.32682
μ [Debye]			2.90390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45085753	Eh
Final Single Point Energy	-2079.47286311
Nuclear Repulsion	2315.37395262	Eh
Dispersion correction	-0.022005586	Eh

Report data

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