dmpa_CONF27_gas

Title:	dmpa_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378492
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H14Cl2NO2PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
dmpa_CONF27_gas
Cl	0.433499	1.933777	-1.501054
Cl	5.239461	-0.184080	-0.395101
S	-1.519383	-2.291897	1.710187
P	-1.581100	-0.754919	0.566550
O	-0.455286	0.401234	0.821924
O	-1.278179	-0.997651	-0.992353
N	-2.992243	0.077577	0.645147
C	-3.288422	1.327602	-0.052836
C	-3.102825	2.535203	0.856743
C	-4.695437	1.264944	-0.630809
C	0.861565	0.215811	0.529897
C	1.420855	0.905273	-0.539566
C	1.663943	-0.604119	1.307456
C	-1.929606	-2.058566	-1.675513
C	2.770570	0.789092	-0.826162
C	3.013235	-0.733850	1.026105
C	3.556966	-0.035958	-0.039664
H	-2.580531	1.405730	-0.880395
H	-3.575497	-0.144789	1.437811
H	-3.310109	3.460467	0.318201
H	-3.783626	2.491655	1.709732
H	-2.084091	2.587295	1.236407
H	-5.442566	1.172161	0.160649
H	-4.808195	0.413921	-1.301700
H	-4.924286	2.172153	-1.190183
H	1.224523	-1.138433	2.138609
H	-3.001974	-1.871677	-1.762709
H	-1.776388	-3.010209	-1.164587
H	-1.495094	-2.108125	-2.670717
H	3.197504	1.333313	-1.656257
H	3.635759	-1.373582	1.635051

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	C12	1.719637
Cl2	C17	1.725997
S3	P4	1.916772
P4	O6	1.606505
P4	O5	1.633818
P4	N7	1.640290
O5	C11	1.361528
O6	C14	1.420072
N7	H19	1.008934
N7	C8	1.462007
C8	C10	1.522390
C8	H18	1.091818
C8	C9	1.523181
C9	H20	1.090462
C9	H22	1.088429
C9	H21	1.092235
C10	H25	1.090091
C10	H23	1.092344
C10	H24	1.089518
C11	C12	1.389933
C11	C13	1.385891
C12	C15	1.384690
C13	H26	1.081386
C13	C16	1.384405
C14	H28	1.090938
C14	H27	1.092018
C14	H29	1.087055
C15	H30	1.080512
C15	C17	1.384812
C16	H31	1.080559
C16	C17	1.385121

Total SCF energy

	Value	Units
Total Energy	-2254.84105117	Eh
Nuclear Repulsion	1840.81202347	Eh
Electronic Energy	-4095.65307464	Eh
One Electron Energy	-6766.33378653	Eh
Two Electron Energy	2670.68071190	Eh
Potential Energy	-4504.34334235	Eh
Kinetic Energy	2249.50229118	Eh
Virial Ratio	2.00237331
Dispersion correction	-0.016932304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.39473	32.36304	-1.03169
y	3.27468	-2.77283	0.50185
z	-0.14833	-0.42492	-0.57325
μ [Debye]			3.25990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2254.84105117	Eh
Final Single Point Energy	-2254.85798347
Nuclear Repulsion	1840.81202347	Eh
Dispersion correction	-0.016932304	Eh

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