Pyraclofos_CONF126_gas

Title:	Pyraclofos_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393750
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_CONF126_gas
Cl	-6.817518	-0.785248	1.401809
S	3.631458	-0.687624	-0.273795
P	2.764255	1.196604	-0.118246
O	1.749360	1.319660	-1.378162
O	3.856190	2.200101	-0.690316
O	2.179981	1.479950	1.206033
N	-1.408690	-0.092501	-0.853495
N	-1.005488	-0.851635	-1.870543
C	2.948636	-1.516587	1.211562
C	1.548814	-2.077221	1.034244
C	0.582442	0.623036	-1.331956
C	-2.688796	-0.274906	-0.302110
C	-0.478323	0.823466	-0.489385
C	0.203150	-0.436092	-2.173199
C	1.436283	-3.131680	-0.053193
C	4.698833	2.955141	0.190644
C	-3.669651	-0.928382	-1.038654
C	-2.982045	0.200660	0.969531
C	-4.937320	-1.091045	-0.509833
C	-4.254586	0.048568	1.493214
C	5.786452	2.117914	0.825510
C	-5.230134	-0.595494	0.751164
H	2.995187	-0.815540	2.042551
H	3.664654	-2.316472	1.410655
H	1.251263	-2.507048	1.995590
H	0.853255	-1.258202	0.843787
H	-0.623137	1.545721	0.294516
H	1.733069	-2.733989	-1.023305
H	0.410445	-3.485239	-0.147263
H	2.069480	-3.994030	0.163028
H	0.764229	-0.892512	-2.972926
H	4.090040	3.443303	0.954327
H	5.129971	3.732380	-0.438900
H	-3.438454	-1.306455	-2.023746
H	-2.223675	0.678371	1.574792
H	-5.699884	-1.596429	-1.085758
H	-4.479184	0.422364	2.482219
H	6.462144	2.768988	1.380863
H	5.381708	1.387788	1.525750
H	6.369273	1.585327	0.075283

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	1.726017
S2	P3	2.080036
S2	C9	1.832951
P3	O4	1.622511
P3	O5	1.589526
P3	O6	1.474916
O4	C11	1.359823
O5	C16	1.433954
N7	C13	1.355417
N7	C12	1.405691
N7	N8	1.331632
N8	C14	1.313424
C9	H23	1.088199
C9	C10	1.518306
C9	H24	1.091850
C10	H25	1.094292
C10	C15	1.518903
C10	H26	1.091269
C11	C14	1.404744
C11	C13	1.369423
C12	C18	1.388967
C12	C17	1.389822
C13	H27	1.075697
C14	H31	1.078282
C15	H30	1.091484
C15	H28	1.089659
C15	H29	1.089127
C16	C21	1.512256
C16	H33	1.089177
C16	H32	1.091853
C17	C19	1.383147
C17	H34	1.080184
C18	H35	1.081515
C18	C20	1.384463
C19	C22	1.386154
C19	H36	1.081021
C20	H37	1.080879
C20	C22	1.384611
C21	H39	1.089604
C21	H38	1.090355
C21	H40	1.089114

Total SCF energy

	Value	Units
Total Energy	-2079.45122750	Eh
Nuclear Repulsion	2290.88042940	Eh
Electronic Energy	-4370.33165690	Eh
One Electron Energy	-7412.46674160	Eh
Two Electron Energy	3042.13508471	Eh
Potential Energy	-4153.04485172	Eh
Kinetic Energy	2073.59362422	Eh
Virial Ratio	2.00282486
Dispersion correction	-0.020844090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.20654	-29.32602	0.88052
y	-5.30952	5.39004	0.08052
z	4.84631	-4.40742	0.43889
μ [Debye]			2.50907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.4512275	Eh
Final Single Point Energy	-2079.47207159
Nuclear Repulsion	2290.8804294	Eh
Dispersion correction	-0.020844090	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License