Propetamphos_CONF121_gas

Title:	Propetamphos_CONF121_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395073
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF121_gas
S	-2.513843	-0.079500	1.915160
P	-2.188424	-0.017982	0.028780
O	-0.639003	0.120874	-0.448466
O	3.888362	0.349501	-0.411302
O	-2.590879	-1.315149	-0.835880
O	3.229629	-1.644270	0.364423
N	-2.936579	1.215267	-0.769913
C	5.272511	-0.005026	-0.278739
C	-3.275482	2.504346	-0.187590
C	0.461096	-0.603211	-0.081106
C	5.738499	0.197747	1.152777
C	6.028517	0.869479	-1.259725
C	-4.641115	2.974318	-0.654276
C	1.628233	0.018709	-0.297117
C	2.961200	-0.548193	-0.062277
C	0.240775	-1.970792	0.459360
C	-3.880287	-1.886708	-0.653593
H	5.399343	-1.055567	-0.552984
H	-2.512469	3.249586	-0.430012
H	-3.270895	2.388719	0.895487
H	-2.831108	1.217148	-1.775033
H	5.609928	1.235948	1.462589
H	6.797926	-0.047423	1.235522
H	5.196654	-0.443143	1.846174
H	5.679945	0.715528	-2.280819
H	7.090922	0.627865	-1.229573
H	5.918771	1.927093	-1.016315
H	-4.678961	3.093270	-1.738531
H	-5.414417	2.263882	-0.364693
H	-4.882570	3.940665	-0.211868
H	1.600343	1.024597	-0.695417
H	-0.302114	-2.581706	-0.262733
H	-0.360182	-1.928352	1.369424
H	1.184400	-2.451288	0.686513
H	-4.037811	-2.180594	0.384924
H	-4.667829	-1.189468	-0.946966
H	-3.928963	-2.766975	-1.290262

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.915231
P2	N7	1.648802
P2	O3	1.627191
P2	O5	1.610046
O3	C10	1.367286
O4	C8	1.434967
O4	C15	1.336900
O5	C17	1.422140
O6	C15	1.206446
N7	H21	1.010640
N7	C9	1.454538
C8	H18	1.093130
C8	C11	1.519046
C8	C12	1.516126
C9	H20	1.089241
C9	C13	1.517769
C9	H19	1.093773
C10	C14	1.340020
C10	C16	1.486917
C11	H22	1.091043
C11	H24	1.088639
C11	H23	1.090569
C12	H26	1.089950
C12	H27	1.090798
C12	H25	1.089879
C13	H29	1.089300
C13	H28	1.091417
C13	H30	1.089886
C14	H31	1.082234
C14	C15	1.467422
C16	H32	1.090579
C16	H34	1.083006
C16	H33	1.091406
C17	H36	1.091986
C17	H37	1.087468
C17	H35	1.090734

Total SCF energy

	Value	Units
Total Energy	-1488.51170712	Eh
Nuclear Repulsion	1559.42135322	Eh
Electronic Energy	-3047.93306034	Eh
One Electron Energy	-5143.94029122	Eh
Two Electron Energy	2096.00723087	Eh
Potential Energy	-2972.30535055	Eh
Kinetic Energy	1483.79364343	Eh
Virial Ratio	2.00317973
Dispersion correction	-0.015371286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.75377	-9.51739	-0.76362
y	6.60456	-5.96485	0.63970
z	-4.89960	3.62151	-1.27809
μ [Debye]			4.11885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51170712	Eh
Final Single Point Energy	-1488.52707841
Nuclear Repulsion	1559.42135322	Eh
Dispersion correction	-0.015371286	Eh

Report data

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