dmpa_CONF45_gas

Title:	dmpa_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378488
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_CONF45_gas
Cl	1.289709	-2.470566	-0.858954
Cl	4.939785	1.279347	0.332291
S	-1.068094	-0.991464	2.143587
P	-1.733151	-0.375272	0.463335
O	-0.608358	-0.247865	-0.732474
O	-2.779219	-1.290051	-0.334027
N	-2.457944	1.101901	0.517379
C	-3.220859	1.723332	-0.563839
C	-2.894929	3.209163	-0.628523
C	-4.716518	1.482595	-0.401793
C	0.669478	0.120491	-0.456193
C	1.678259	-0.835450	-0.497645
C	0.993295	1.434347	-0.158186
C	-2.459035	-2.639527	-0.656166
C	2.996306	-0.481640	-0.262766
C	2.305295	1.800611	0.085264
C	3.298908	0.836917	0.032056
H	-2.890599	1.260794	-1.496376
H	-2.681918	1.411687	1.451699
H	-1.829971	3.373772	-0.789537
H	-3.436847	3.689710	-1.443228
H	-3.179146	3.714786	0.296809
H	-5.086461	1.936390	0.520341
H	-4.941748	0.418131	-0.370193
H	-5.273160	1.923456	-1.229460
H	0.206038	2.175114	-0.118358
H	-1.794529	-2.686855	-1.518493
H	-3.395447	-3.138668	-0.893656
H	-1.988159	-3.146140	0.188024
H	3.773247	-1.231661	-0.300095
H	2.550988	2.826888	0.317542

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	1.719046
Cl2	C17	1.725793
S3	P4	1.909251
P4	O5	1.646618
P4	N7	1.646295
P4	O6	1.602144
O5	C11	1.358264
O6	C14	1.423860
N7	H19	1.009498
N7	C8	1.461933
C8	C10	1.523551
C8	C9	1.522533
C8	H18	1.092080
C9	H20	1.089567
C9	H21	1.090112
C9	H22	1.092096
C10	H23	1.092300
C10	H25	1.090523
C10	H24	1.088490
C11	C13	1.385599
C11	C12	1.390389
C12	C15	1.384773
C13	H26	1.081710
C13	C16	1.383749
C14	H28	1.087387
C14	H29	1.091347
C14	H27	1.089686
C15	H30	1.080538
C15	C17	1.384587
C16	C17	1.385209
C16	H31	1.080538

Total SCF energy

	Value	Units
Total Energy	-2254.83961393	Eh
Nuclear Repulsion	1836.77462748	Eh
Electronic Energy	-4091.61424141	Eh
One Electron Energy	-6758.31547920	Eh
Two Electron Energy	2666.70123779	Eh
Potential Energy	-4504.33794240	Eh
Kinetic Energy	2249.49832847	Eh
Virial Ratio	2.00237443
Dispersion correction	-0.017123913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.89597	33.76032	-1.13566
y	13.76918	-12.97717	0.79202
z	-5.04802	4.20478	-0.84324
μ [Debye]			4.12058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2254.83961393	Eh
Final Single Point Energy	-2254.85673784
Nuclear Repulsion	1836.77462748	Eh
Dispersion correction	-0.017123913	Eh

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