dmpa_CONF25_gas

Title:	dmpa_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378493
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_CONF25_gas
Cl	1.424796	-2.560722	0.615844
Cl	4.881762	1.501251	0.006929
S	-1.406256	0.018581	1.900343
P	-1.739834	-0.374160	0.060596
O	-0.427531	-0.816511	-0.822175
O	-2.669710	-1.636946	-0.276133
N	-2.381447	0.857044	-0.836542
C	-3.267574	1.877272	-0.274135
C	-4.690469	1.367784	-0.086864
C	-3.216350	3.111593	-1.161425
C	0.788318	-0.247576	-0.606916
C	1.774091	-0.976362	0.048730
C	1.074931	1.031405	-1.056269
C	-2.428134	-2.897718	0.340520
C	3.038908	-0.443910	0.235660
C	2.333093	1.577523	-0.871349
C	3.307202	0.834026	-0.225299
H	-2.853863	2.132354	0.703013
H	-2.585997	0.621288	-1.800325
H	-4.715372	0.514588	0.590774
H	-5.329858	2.145176	0.332597
H	-5.126535	1.056862	-1.038616
H	-3.603578	2.900547	-2.161407
H	-2.195785	3.479830	-1.262234
H	-3.825037	3.911435	-0.740642
H	0.301880	1.599834	-1.555309
H	-1.554699	-3.384122	-0.094149
H	-3.308238	-3.510593	0.161483
H	-2.278511	-2.787531	1.415814
H	3.799564	-1.019459	0.743286
H	2.552303	2.574680	-1.225296

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	1.718669
Cl2	C17	1.725792
S3	P4	1.910547
P4	O5	1.642284
P4	N7	1.652993
P4	O6	1.603959
O5	C11	1.359526
O6	C14	1.424137
N7	H19	1.013064
N7	C8	1.463690
C8	C9	1.522918
C8	H18	1.091349
C8	C10	1.521005
C9	H22	1.092089
C9	H21	1.090461
C9	H20	1.089843
C10	H24	1.089639
C10	H23	1.092909
C10	H25	1.089635
C11	C13	1.385589
C11	C12	1.390233
C12	C15	1.384995
C13	C16	1.383984
C13	H26	1.081555
C14	H28	1.087315
C14	H29	1.091231
C14	H27	1.090144
C15	H30	1.080527
C15	C17	1.384769
C16	C17	1.385300
C16	H31	1.080580

Total SCF energy

	Value	Units
Total Energy	-2254.83883553	Eh
Nuclear Repulsion	1832.82921294	Eh
Electronic Energy	-4087.66804847	Eh
One Electron Energy	-6750.52533620	Eh
Two Electron Energy	2662.85728773	Eh
Potential Energy	-4504.33869387	Eh
Kinetic Energy	2249.49985834	Eh
Virial Ratio	2.00237341
Dispersion correction	-0.016614466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.60921	34.61305	-0.99615
y	11.40613	-11.17804	0.22809
z	-6.70327	5.66285	-1.04042
μ [Debye]			3.70686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2254.83883553	Eh
Final Single Point Energy	-2254.85545
Nuclear Repulsion	1832.82921294	Eh
Dispersion correction	-0.016614466	Eh

Report data

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