Propetamphos_CONF206_gas

Title:	Propetamphos_CONF206_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395026
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_CONF206_gas
S	-1.237050	2.614181	-0.167299
P	-1.873721	0.808162	-0.220092
O	-1.112210	-0.271597	-1.171087
O	3.187786	0.123950	0.544735
O	-1.790581	-0.024249	1.151258
O	2.894806	-1.802058	-0.556145
N	-3.426465	0.698447	-0.770555
C	4.559185	-0.189398	0.827792
C	-4.087391	-0.512313	-1.249678
C	0.137886	-0.808641	-1.048922
C	4.651895	-1.086042	2.049761
C	5.265717	1.136474	1.029811
C	-4.234860	-1.585960	-0.186764
C	1.100076	-0.220005	-0.328007
C	2.459921	-0.751027	-0.154131
C	0.217797	-2.062811	-1.846852
C	-2.215494	0.577270	2.365239
H	4.992105	-0.706524	-0.032337
H	-3.576338	-0.922382	-2.125551
H	-5.079399	-0.205169	-1.582225
H	-3.739761	1.557118	-1.194283
H	4.208244	-0.604257	2.922351
H	5.697548	-1.294779	2.278799
H	4.153482	-2.040008	1.885785
H	4.855760	1.679973	1.882051
H	5.181495	1.770813	0.147815
H	6.325527	0.965719	1.219404
H	-4.830904	-2.409645	-0.579584
H	-3.275293	-1.995125	0.123365
H	-4.739211	-1.194274	0.696038
H	0.904920	0.727435	0.157273
H	-0.097041	-1.865179	-2.873062
H	-0.468212	-2.807653	-1.438063
H	1.217667	-2.477885	-1.853610
H	-1.665623	1.498606	2.561900
H	-3.284345	0.799188	2.344594
H	-2.016595	-0.139508	3.158189

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	1.915683
P2	O5	1.606369
P2	N7	1.651079
P2	O3	1.627934
O3	C10	1.366046
O4	C8	1.434937
O4	C15	1.335584
O5	C17	1.419904
O6	C15	1.206402
N7	H21	1.007480
N7	C9	1.460247
C8	C12	1.515894
C8	H18	1.093005
C8	C11	1.518477
C9	H19	1.093840
C9	H20	1.090415
C9	C13	1.517976
C10	C16	1.488630
C10	C14	1.338664
C11	H22	1.091035
C11	H24	1.088740
C11	H23	1.090605
C12	H27	1.090092
C12	H25	1.090765
C12	H26	1.089677
C13	H29	1.088285
C13	H30	1.089554
C13	H28	1.089969
C14	H31	1.082232
C14	C15	1.470169
C16	H32	1.091462
C16	H34	1.082623
C16	H33	1.092019
C17	H37	1.087245
C17	H35	1.090822
C17	H36	1.091841

Total SCF energy

	Value	Units
Total Energy	-1488.51134783	Eh
Nuclear Repulsion	1608.98456235	Eh
Electronic Energy	-3097.49591018	Eh
One Electron Energy	-5243.08668360	Eh
Two Electron Energy	2145.59077342	Eh
Potential Energy	-2972.30362523	Eh
Kinetic Energy	1483.79227740	Eh
Virial Ratio	2.00318041
Dispersion correction	-0.016704615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.93214	-7.09748	-1.16534
y	-10.60299	10.09261	-0.51039
z	7.30498	-6.96264	0.34235
μ [Debye]			3.34873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51134783	Eh
Final Single Point Energy	-1488.52805245
Nuclear Repulsion	1608.98456235	Eh
Dispersion correction	-0.016704615	Eh

Report data

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