Propetamphos_CONF86_gas

Title:	Propetamphos_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394920
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_CONF86_gas
S	-2.609641	0.720261	1.816245
P	-2.354220	-0.211823	0.162361
O	-0.818613	-0.621953	-0.222422
O	3.706577	-0.901668	-0.012358
O	-2.979502	-1.687028	0.074112
O	3.090961	1.228650	-0.319249
N	-2.902233	0.539663	-1.196340
C	5.098651	-0.553684	-0.050541
C	-3.954889	1.542956	-1.232083
C	0.300987	0.161114	-0.231999
C	5.839492	-1.812930	-0.457299
C	5.552057	-0.029543	1.300605
C	-3.656607	2.610445	-2.269248
C	1.452695	-0.513325	-0.106533
C	2.799118	0.068840	-0.159770
C	0.116805	1.625023	-0.422007
C	-2.738389	-2.635831	1.105576
H	5.251929	0.220352	-0.807274
H	-4.017841	1.989901	-0.240631
H	-4.925732	1.080205	-1.433127
H	-2.746731	0.049738	-2.066769
H	5.500984	-2.179335	-1.426267
H	5.704316	-2.609127	0.275975
H	6.907140	-1.606780	-0.533097
H	6.619434	0.192937	1.272200
H	5.386357	-0.771399	2.083272
H	5.031476	0.887066	1.572406
H	-4.453687	3.353560	-2.288758
H	-2.721062	3.122430	-2.045546
H	-3.580355	2.189120	-3.273303
H	1.399008	-1.585391	0.031751
H	-0.450906	2.046830	0.409439
H	-0.450140	1.822290	-1.332655
H	1.073690	2.128659	-0.483341
H	-1.707143	-2.990369	1.082796
H	-2.949049	-2.210784	2.088481
H	-3.406318	-3.474750	0.926777

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	1.915555
P2	O3	1.635345
P2	N7	1.646547
P2	O5	1.604679
O3	C10	1.366305
O4	C8	1.435417
O4	C15	1.336824
O5	C17	1.422069
O6	C15	1.206551
N7	H21	1.010868
N7	C9	1.454634
C8	C12	1.518518
C8	C11	1.516574
C8	H18	1.093284
C9	H20	1.094118
C9	H19	1.089358
C9	C13	1.517964
C10	C16	1.487634
C10	C14	1.340538
C11	H24	1.090007
C11	H22	1.089835
C11	H23	1.090822
C12	H27	1.088601
C12	H25	1.090687
C12	H26	1.091043
C13	H30	1.091538
C13	H28	1.089925
C13	H29	1.089686
C14	H31	1.082280
C14	C15	1.467857
C16	H33	1.090697
C16	H34	1.083070
C16	H32	1.091567
C17	H35	1.090727
C17	H36	1.091396
C17	H37	1.087145

Total SCF energy

	Value	Units
Total Energy	-1488.51117306	Eh
Nuclear Repulsion	1568.99617141	Eh
Electronic Energy	-3057.50734447	Eh
One Electron Energy	-5163.01316878	Eh
Two Electron Energy	2105.50582431	Eh
Potential Energy	-2972.30073210	Eh
Kinetic Energy	1483.78955904	Eh
Virial Ratio	2.00318213
Dispersion correction	-0.015835861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.46383	-13.83322	-0.36939
y	1.71973	-2.43969	-0.71996
z	-6.16145	5.18587	-0.97558
μ [Debye]			3.22171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51117306	Eh
Final Single Point Energy	-1488.52700892
Nuclear Repulsion	1568.99617141	Eh
Dispersion correction	-0.015835861	Eh

Report data

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