dmpa_CONF67_gas

Title:	dmpa_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378485
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_CONF67_gas
Cl	0.744826	0.799779	-2.536173
Cl	5.312409	-0.223867	0.093446
S	-1.713807	-1.048949	2.167427
P	-1.563886	-0.383201	0.376232
O	-0.452919	0.790369	0.130474
O	-1.029754	-1.418228	-0.729520
N	-2.936055	0.269539	-0.253174
C	-4.076940	0.754060	0.520574
C	-5.359813	0.477500	-0.249855
C	-3.930613	2.226873	0.880695
C	0.882909	0.518707	0.140409
C	1.581728	0.513139	-1.061661
C	1.560346	0.283435	1.325981
C	-1.608042	-2.712930	-0.809967
C	2.948308	0.290962	-1.080030
C	2.925414	0.051304	1.318792
C	3.609295	0.056907	0.114422
H	-4.091022	0.169228	1.441643
H	-2.843493	0.677538	-1.174808
H	-5.388248	1.032557	-1.190604
H	-5.458436	-0.583055	-0.478390
H	-6.229375	0.781468	0.332715
H	-3.027193	2.396610	1.466445
H	-4.781909	2.569583	1.469643
H	-3.874971	2.850072	-0.014605
H	1.009748	0.284617	2.256823
H	-1.493958	-3.253959	0.130196
H	-1.083286	-3.243837	-1.600322
H	-2.669322	-2.657837	-1.061400
H	3.485341	0.293643	-2.017582
H	3.450096	-0.132931	2.245409

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	1.719521
Cl2	C17	1.726230
S3	P4	1.916788
P4	O6	1.606009
P4	O5	1.634598
P4	N7	1.644709
O5	C11	1.363208
O6	C14	1.420261
N7	H19	1.012146
N7	C8	1.461186
C8	C10	1.523246
C8	H18	1.091144
C8	C9	1.521778
C9	H21	1.089372
C9	H20	1.092660
C9	H22	1.089919
C10	H23	1.089991
C10	H24	1.090420
C10	H25	1.092261
C11	C13	1.385588
C11	C12	1.390450
C12	C15	1.384645
C13	H26	1.081493
C13	C16	1.384683
C14	H29	1.092048
C14	H28	1.087149
C14	H27	1.090703
C15	H30	1.080470
C15	C17	1.385064
C16	C17	1.385002
C16	H31	1.080672

Total SCF energy

	Value	Units
Total Energy	-2254.83939893	Eh
Nuclear Repulsion	1822.53535279	Eh
Electronic Energy	-4077.37475171	Eh
One Electron Energy	-6729.89297368	Eh
Two Electron Energy	2652.51822197	Eh
Potential Energy	-4504.34007637	Eh
Kinetic Energy	2249.50067744	Eh
Virial Ratio	2.00237329
Dispersion correction	-0.015827852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.54434	36.52932	-1.01502
y	0.72107	-0.69643	0.02464
z	4.67163	-5.32345	-0.65182
μ [Debye]			3.06679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2254.83939893	Eh
Final Single Point Energy	-2254.85522678
Nuclear Repulsion	1822.53535279	Eh
Dispersion correction	-0.015827852	Eh

Report data

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