Pyraclofos_CONF15_gas

Title:	Pyraclofos_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393746
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_CONF15_gas
Cl	-6.537897	-1.817501	0.067958
S	3.295427	-0.457340	-1.048309
P	2.956603	0.355571	0.838844
O	2.027758	1.661024	0.518976
O	4.294207	1.073960	1.289560
O	2.415509	-0.590442	1.825764
N	-1.263371	0.797768	-0.308781
N	-0.978367	1.573497	-1.351826
C	2.746227	-2.187753	-0.791639
C	1.240786	-2.386166	-0.783642
C	0.778575	1.449719	0.021722
C	-2.515992	0.167050	-0.221933
C	-0.229584	0.696185	0.562069
C	0.259346	1.975365	-1.172987
C	0.531841	-1.904325	-2.038115
C	4.961243	2.093555	0.535804
C	-2.671225	-0.984931	0.538310
C	-3.602989	0.696203	-0.907072
C	-3.911283	-1.593410	0.634053
C	-4.838415	0.080529	-0.822048
C	4.757208	3.448121	1.174028
C	-4.992153	-1.058058	-0.045889
H	3.200353	-2.560665	0.124025
H	3.203512	-2.718857	-1.628789
H	1.068849	-3.458936	-0.651163
H	0.822709	-1.904049	0.100566
H	-0.276329	0.144132	1.484563
H	0.924749	-2.393348	-2.931432
H	0.640769	-0.828586	-2.173718
H	-0.535027	-2.121392	-1.987488
H	0.741711	2.619110	-1.891155
H	4.625467	2.100530	-0.505460
H	6.016501	1.820508	0.528734
H	-1.828009	-1.434193	1.045770
H	-3.477956	1.585502	-1.507499
H	-4.028422	-2.489958	1.226330
H	-5.683831	0.492939	-1.354799
H	5.324108	4.199754	0.623757
H	3.708708	3.741556	1.163970
H	5.107873	3.452851	2.205504

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	1.725989
S2	P3	2.082540
S2	C9	1.833529
P3	O5	1.583797
P3	O4	1.633792
P3	O6	1.470284
O4	C11	1.361018
O5	C16	1.432710
N7	C13	1.355513
N7	C12	1.405136
N7	N8	1.330761
N8	C14	1.313550
C9	C10	1.518481
C9	H24	1.091788
C9	H23	1.087996
C10	H26	1.090435
C10	H25	1.094508
C10	C15	1.519367
C11	C14	1.404718
C11	C13	1.369735
C12	C18	1.389597
C12	C17	1.388930
C13	H27	1.076078
C14	H31	1.078355
C15	H30	1.089903
C15	H29	1.089710
C15	H28	1.091575
C16	H33	1.090034
C16	H32	1.094086
C16	C21	1.511228
C17	H34	1.081834
C17	C19	1.384614
C18	H35	1.080277
C18	C20	1.382954
C19	H36	1.080885
C19	C22	1.384631
C20	C22	1.386520
C20	H37	1.081034
C21	H38	1.090471
C21	H40	1.089464
C21	H39	1.088833

Total SCF energy

	Value	Units
Total Energy	-2079.44990575	Eh
Nuclear Repulsion	2315.55361880	Eh
Electronic Energy	-4395.00352454	Eh
One Electron Energy	-7461.56681421	Eh
Two Electron Energy	3066.56328967	Eh
Potential Energy	-4153.02444725	Eh
Kinetic Energy	2073.57454150	Eh
Virial Ratio	2.00283345
Dispersion correction	-0.021760779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.35425	-23.61235	0.74190
y	2.18361	-1.89662	0.28700
z	-5.84987	5.26538	-0.58449
μ [Debye]			2.50906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.44990575	Eh
Final Single Point Energy	-2079.47166653
Nuclear Repulsion	2315.5536188	Eh
Dispersion correction	-0.021760779	Eh

Report data

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