dmpa_CONF29_gas

Title:	dmpa_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378491
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_CONF29_gas
Cl	0.736388	2.466889	0.140424
Cl	5.331379	-0.300605	0.168359
S	-1.270911	-0.432418	1.906994
P	-1.550129	-0.661019	0.030777
O	-0.409774	-0.005592	-0.943926
O	-1.488169	-2.165662	-0.545965
N	-2.972512	-0.088680	-0.570960
C	-3.683135	1.074182	-0.042808
C	-5.182149	0.829949	-0.133280
C	-3.266783	2.357897	-0.747777
C	0.918163	-0.102691	-0.657082
C	1.590140	1.005281	-0.152382
C	1.622289	-1.271457	-0.900087
C	-2.243742	-3.178060	0.107309
C	2.950911	0.948977	0.100634
C	2.981441	-1.340482	-0.648852
C	3.636195	-0.228066	-0.146682
H	-3.406214	1.143917	1.010864
H	-3.143567	-0.276797	-1.550805
H	-5.733665	1.666080	0.296650
H	-5.507009	0.724607	-1.171254
H	-5.463434	-0.074786	0.404367
H	-2.193690	2.523120	-0.659567
H	-3.777848	3.220143	-0.318318
H	-3.516612	2.322703	-1.810712
H	1.100045	-2.130876	-1.296779
H	-3.315681	-2.993538	0.013937
H	-1.986915	-3.240606	1.165819
H	-2.001165	-4.119892	-0.379196
H	3.464491	1.814881	0.492932
H	3.524972	-2.254480	-0.840815

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	1.717826
Cl2	C17	1.725735
S3	P4	1.910605
P4	O6	1.612582
P4	O5	1.637083
P4	N7	1.647068
O5	C11	1.362030
O6	C14	1.422184
N7	H19	1.012296
N7	C8	1.461567
C8	C9	1.521472
C8	H18	1.091684
C8	C10	1.522582
C9	H20	1.090011
C9	H22	1.089372
C9	H21	1.092713
C10	H24	1.090454
C10	H23	1.089315
C10	H25	1.092467
C11	C12	1.390639
C11	C13	1.385951
C12	C15	1.385238
C13	C16	1.383899
C13	H26	1.081066
C14	H28	1.091016
C14	H29	1.087464
C14	H27	1.091705
C15	C17	1.384272
C15	H30	1.080487
C16	H31	1.080587
C16	C17	1.385044

Total SCF energy

	Value	Units
Total Energy	-2254.83911856	Eh
Nuclear Repulsion	1831.67159409	Eh
Electronic Energy	-4086.51071266	Eh
One Electron Energy	-6748.33421229	Eh
Two Electron Energy	2661.82349964	Eh
Potential Energy	-4504.33734633	Eh
Kinetic Energy	2249.49822776	Eh
Virial Ratio	2.00237426
Dispersion correction	-0.016399510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.17423	35.96828	-1.20595
y	-4.08987	3.48086	-0.60901
z	-4.81234	3.84541	-0.96693
μ [Debye]			4.22287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2254.83911856	Eh
Final Single Point Energy	-2254.85551807
Nuclear Repulsion	1831.67159409	Eh
Dispersion correction	-0.016399510	Eh

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