dmpa_CONF18_gas

Title:	dmpa_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378494
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_CONF18_gas
Cl	0.288648	1.852533	-1.622517
Cl	5.034768	-0.533346	-0.858980
S	-1.737198	-2.287727	1.821077
P	-1.721428	-0.888331	0.512664
O	-0.562011	0.254812	0.665873
O	-1.383135	-1.318940	-0.998058
N	-3.105132	-0.011701	0.455235
C	-3.357492	1.129586	-0.423467
C	-3.185977	2.451182	0.312289
C	-4.738870	0.997044	-1.048779
C	0.733416	0.029764	0.313689
C	1.272745	0.741223	-0.752028
C	1.534904	-0.857703	1.014504
C	-1.979065	-2.481553	-1.553972
C	2.599683	0.577346	-1.112342
C	2.859953	-1.038205	0.656327
C	3.383045	-0.319480	-0.405797
H	-2.616327	1.083280	-1.223450
H	-3.727154	-0.132083	1.239847
H	-3.359124	3.292409	-0.359554
H	-3.895930	2.537463	1.137542
H	-2.179643	2.544249	0.716526
H	-5.521755	1.019200	-0.287588
H	-4.831708	0.062015	-1.600529
H	-4.930728	1.819001	-1.738568
H	1.113460	-1.407665	1.845132
H	-1.559829	-2.604781	-2.549558
H	-3.062730	-2.373418	-1.634499
H	-1.755629	-3.363727	-0.952862
H	3.010504	1.138405	-1.939372
H	3.480103	-1.733553	1.203571

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	1.720816
Cl2	C17	1.726066
S3	P4	1.915856
P4	O6	1.606906
P4	O5	1.635389
P4	N7	1.639029
O5	C11	1.361180
O6	C14	1.419803
N7	H19	1.008474
N7	C8	1.462306
C8	H18	1.091532
C8	C9	1.522291
C8	C10	1.522100
C9	H20	1.090420
C9	H22	1.088475
C9	H21	1.092026
C10	H23	1.092159
C10	H24	1.089645
C10	H25	1.090060
C11	C12	1.390253
C11	C13	1.386046
C12	C15	1.384719
C13	C16	1.384423
C13	H26	1.081673
C14	H28	1.092020
C14	H29	1.090636
C14	H27	1.087261
C15	H30	1.080528
C15	C17	1.384615
C16	H31	1.080542
C16	C17	1.385026

Total SCF energy

	Value	Units
Total Energy	-2254.84084121	Eh
Nuclear Repulsion	1842.17581406	Eh
Electronic Energy	-4097.01665527	Eh
One Electron Energy	-6769.01134396	Eh
Two Electron Energy	2671.99468869	Eh
Potential Energy	-4504.34157062	Eh
Kinetic Energy	2249.50072941	Eh
Virial Ratio	2.00237391
Dispersion correction	-0.017085398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.51353	31.54561	-0.96792
y	2.50056	-2.13776	0.36280
z	-1.27585	0.55616	-0.71969
μ [Debye]			3.20150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2254.84084121	Eh
Final Single Point Energy	-2254.8579266
Nuclear Repulsion	1842.17581406	Eh
Dispersion correction	-0.017085398	Eh

Report data

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