Propetamphos_CONF252_gas

Title:	Propetamphos_CONF252_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395012
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_CONF252_gas
S	-2.626633	-2.059962	-0.636858
P	-2.086104	-0.291850	-0.134609
O	-0.955798	-0.150675	1.023564
O	3.402248	0.561320	-0.211964
O	-1.364473	0.591530	-1.270491
O	3.136528	-1.521225	0.569334
N	-3.310947	0.643535	0.436205
C	4.805213	0.355334	-0.431789
C	-3.182166	2.012608	0.909274
C	0.290649	-0.735201	0.950136
C	5.575851	0.483294	0.870479
C	5.228235	1.393735	-1.452404
C	-4.168008	2.945800	0.228534
C	1.275124	-0.015441	0.404454
C	2.676341	-0.444529	0.284692
C	0.335278	-2.084188	1.569558
C	-1.926985	0.629856	-2.574039
H	4.956573	-0.646196	-0.843613
H	-2.164780	2.351917	0.717470
H	-3.313214	2.046357	1.993940
H	-4.153301	0.149371	0.682809
H	5.281747	-0.278343	1.590025
H	5.424314	1.466425	1.318797
H	6.643256	0.363885	0.681329
H	5.088691	2.405834	-1.070122
H	4.662026	1.296714	-2.378507
H	6.284230	1.270069	-1.692069
H	-5.199416	2.639423	0.407431
H	-4.057282	3.962613	0.605965
H	-4.005474	2.963901	-0.848710
H	1.042868	0.969228	0.022117
H	-0.081015	-2.037683	2.577295
H	1.342157	-2.480964	1.611880
H	-0.294661	-2.768305	0.996787
H	-2.940949	1.036075	-2.559885
H	-1.293491	1.280466	-3.172328
H	-1.952413	-0.364672	-3.020721

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	1.915893
P2	O3	1.624465
P2	N7	1.643476
P2	O5	1.609764
O3	C10	1.378656
O4	C8	1.434944
O4	C15	1.336166
O5	C17	1.420256
O6	C15	1.205018
N7	H21	1.007260
N7	C9	1.454214
C8	H18	1.093422
C8	C12	1.516206
C8	C11	1.518604
C9	H19	1.089492
C9	H20	1.093075
C9	C13	1.518598
C10	C16	1.485073
C10	C14	1.336044
C11	H24	1.090591
C11	H23	1.091100
C11	H22	1.088271
C12	H27	1.089889
C12	H25	1.090851
C12	H26	1.089804
C13	H29	1.090240
C13	H30	1.089587
C13	H28	1.090722
C14	C15	1.470329
C14	H31	1.081526
C16	H32	1.091328
C16	H33	1.083064
C16	H34	1.092202
C17	H35	1.092400
C17	H37	1.090531
C17	H36	1.087455

Total SCF energy

	Value	Units
Total Energy	-1488.51242011	Eh
Nuclear Repulsion	1588.06851552	Eh
Electronic Energy	-3076.58093563	Eh
One Electron Energy	-5201.26907167	Eh
Two Electron Energy	2124.68813604	Eh
Potential Energy	-2972.31545404	Eh
Kinetic Energy	1483.80303392	Eh
Virial Ratio	2.00317386
Dispersion correction	-0.016138994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.62251	-12.04837	-0.42586
y	15.23577	-13.45090	1.78488
z	-1.45407	1.33987	-0.11419
μ [Debye]			4.67317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51242011	Eh
Final Single Point Energy	-1488.52855911
Nuclear Repulsion	1588.06851552	Eh
Dispersion correction	-0.016138994	Eh

Report data

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