Pyraclofos_CONF389_gas

Title:	Pyraclofos_CONF389_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393718
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_CONF389_gas
Cl	-6.863708	-1.588385	1.006339
S	3.443979	-0.377098	-0.331866
P	2.591773	1.385764	0.372826
O	1.541416	1.859082	-0.765833
O	3.667910	2.510178	0.052657
O	2.054912	1.273969	1.739995
N	-1.505971	0.138559	-0.764914
N	-1.043834	-0.247364	-1.952544
C	3.005293	-1.544488	1.010783
C	1.578731	-2.060611	0.958353
C	0.425066	1.106429	-0.957059
C	-2.771183	-0.292409	-0.330708
C	-0.647870	0.966590	-0.119275
C	0.129744	0.324939	-2.086685
C	1.250188	-2.851732	-0.296320
C	4.922008	2.546233	0.743833
C	-3.674568	-0.808861	-1.252253
C	-3.128950	-0.199733	1.008103
C	-4.929281	-1.215533	-0.837078
C	-4.389808	-0.595446	1.420909
C	5.993156	2.970904	-0.230208
C	-5.289039	-1.099442	0.496397
H	3.217272	-1.062595	1.962902
H	3.719069	-2.361321	0.884770
H	1.437127	-2.693070	1.840055
H	0.889408	-1.223164	1.076174
H	-0.846132	1.407006	0.841915
H	1.900252	-3.722765	-0.397482
H	1.363369	-2.243594	-1.193276
H	0.220774	-3.207207	-0.273704
H	0.727711	0.169306	-2.970478
H	5.162919	1.564292	1.162050
H	4.834674	3.248372	1.574280
H	-3.392473	-0.890690	-2.291584
H	-2.430781	0.164760	1.749185
H	-5.630902	-1.613791	-1.556490
H	-4.664335	-0.517093	2.463375
H	6.101035	2.243636	-1.034293
H	5.767948	3.941369	-0.671063
H	6.950793	3.049290	0.284364

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	1.725888
S2	P3	2.080992
S2	C9	1.832471
P3	O5	1.588989
P3	O4	1.619822
P3	O6	1.473047
O4	C11	1.359886
O5	C16	1.432406
N7	C12	1.405357
N7	C13	1.356032
N7	N8	1.331530
N8	C14	1.312559
C9	C10	1.517963
C9	H23	1.087974
C9	H24	1.092049
C10	C15	1.519216
C10	H25	1.094283
C10	H26	1.091039
C11	C14	1.404990
C11	C13	1.368440
C12	C18	1.388885
C12	C17	1.389990
C13	H27	1.075714
C14	H31	1.078367
C15	H29	1.089574
C15	H28	1.091566
C15	H30	1.089297
C16	H32	1.094144
C16	H33	1.090994
C16	C21	1.508794
C17	H34	1.080038
C17	C19	1.382772
C18	H35	1.081433
C18	C20	1.384471
C19	C22	1.386023
C19	H36	1.080942
C20	C22	1.384684
C20	H37	1.080851
C21	H38	1.089545
C21	H39	1.089438
C21	H40	1.089953

Total SCF energy

	Value	Units
Total Energy	-2079.45217170	Eh
Nuclear Repulsion	2282.72424814	Eh
Electronic Energy	-4362.17641984	Eh
One Electron Energy	-7396.08504576	Eh
Two Electron Energy	3033.90862592	Eh
Potential Energy	-4153.04959160	Eh
Kinetic Energy	2073.59741990	Eh
Virial Ratio	2.00282348
Dispersion correction	-0.020385023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.15811	-31.06801	1.09010
y	-3.60353	3.43603	-0.16750
z	1.04388	-0.81201	0.23188
μ [Debye]			2.86461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.4521717	Eh
Final Single Point Energy	-2079.47255672
Nuclear Repulsion	2282.72424814	Eh
Dispersion correction	-0.020385023	Eh

Report data

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