Propetamphos_CONF378_gas

Title:	Propetamphos_CONF378_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394977
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_CONF378_gas
S	-1.831724	0.136362	2.320567
P	-2.105426	0.052470	0.426248
O	-1.032798	-0.865905	-0.403192
O	3.169057	-0.244532	0.072704
O	-3.438697	-0.666918	-0.103881
O	2.860161	1.515307	-1.272739
N	-2.118270	1.511379	-0.322898
C	4.577113	0.024910	0.185040
C	-2.383077	1.743093	-1.733966
C	0.323176	-0.788692	-0.165486
C	5.321568	-0.520235	-1.020590
C	5.026495	-0.620815	1.480495
C	-3.820654	2.136914	-2.027364
C	0.989905	0.229227	-0.720636
C	2.422179	0.563874	-0.676948
C	0.796483	-1.924657	0.667840
C	-3.748670	-1.992473	0.303098
H	4.725957	1.105933	0.244078
H	-2.121099	0.839186	-2.284978
H	-1.697598	2.517530	-2.085982
H	-2.154208	2.307787	0.292538
H	6.390591	-0.336129	-0.908057
H	5.000261	-0.040119	-1.943170
H	5.177000	-1.597430	-1.116628
H	6.084965	-0.420344	1.646059
H	4.893807	-1.703513	1.453741
H	4.474315	-0.228232	2.334022
H	-3.954271	2.325935	-3.092990
H	-4.509272	1.347588	-1.731077
H	-4.098446	3.047154	-1.494524
H	0.424679	0.938988	-1.309767
H	1.874753	-1.977684	0.738758
H	0.420263	-2.861023	0.252311
H	0.378288	-1.825229	1.672299
H	-4.790645	-2.169739	0.047195
H	-3.124877	-2.720732	-0.217452
H	-3.620973	-2.114744	1.380418

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	1.915828
P2	O3	1.637655
P2	O5	1.605044
P2	N7	1.640061
O3	C10	1.378815
O4	C15	1.331663
O4	C8	1.437999
O5	C17	1.420849
O6	C15	1.204998
N7	H21	1.007134
N7	C9	1.454279
C8	H18	1.092818
C8	C11	1.518203
C8	C12	1.515622
C9	H19	1.090548
C9	H20	1.092497
C9	C13	1.519146
C10	C16	1.486226
C10	C14	1.337490
C11	H22	1.090582
C11	H24	1.091088
C11	H23	1.088533
C12	H25	1.089935
C12	H26	1.091126
C12	H27	1.089740
C13	H29	1.088585
C13	H28	1.090478
C13	H30	1.090699
C14	C15	1.471498
C14	H31	1.081812
C16	H34	1.092571
C16	H32	1.081900
C16	H33	1.091324
C17	H35	1.087484
C17	H37	1.091730
C17	H36	1.091078

Total SCF energy

	Value	Units
Total Energy	-1488.51036397	Eh
Nuclear Repulsion	1608.48025396	Eh
Electronic Energy	-3096.99061792	Eh
One Electron Energy	-5241.92642557	Eh
Two Electron Energy	2144.93580764	Eh
Potential Energy	-2972.30198424	Eh
Kinetic Energy	1483.79162028	Eh
Virial Ratio	2.00318019
Dispersion correction	-0.017261917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.41252	-11.67222	-0.25969
y	-3.74612	3.04935	-0.69677
z	-6.54113	6.03510	-0.50604
μ [Debye]			2.28621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51036397	Eh
Final Single Point Energy	-1488.52762588
Nuclear Repulsion	1608.48025396	Eh
Dispersion correction	-0.017261917	Eh

Report data

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