iprobenfos_CONF90_gas

Title:	iprobenfos_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398123
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
iprobenfos_CONF90_gas
S	0.426871	1.416085	-0.872377
P	1.135946	0.205336	0.698476
O	2.712886	0.376660	0.642925
O	0.979074	-1.295801	0.168299
O	0.535473	0.545027	1.998251
C	3.492874	0.122851	-0.542693
C	-0.314316	-1.892003	-0.060432
C	-1.045870	2.171530	-0.079374
C	4.300532	1.370154	-0.834967
C	4.347808	-1.103459	-0.300722
C	-0.158410	-2.839682	-1.230443
C	-0.789878	-2.579126	1.203094
C	-2.216814	1.239783	-0.030430
C	-2.870043	0.868884	-1.204087
C	-2.642841	0.698495	1.177125
C	-3.921448	-0.030902	-1.172505
C	-3.700481	-0.200478	1.210018
C	-4.338996	-0.571117	0.037500
H	2.828995	-0.074282	-1.393003
H	-1.030036	-1.111280	-0.337725
H	-1.258720	3.041373	-0.702442
H	-0.765028	2.527840	0.909181
H	4.970377	1.604908	-0.007107
H	4.906791	1.222304	-1.728918
H	3.649417	2.226924	-1.005903
H	3.731468	-1.978383	-0.099880
H	5.017744	-0.949482	0.545864
H	4.957534	-1.313788	-1.179831
H	-1.114453	-3.312868	-1.454041
H	0.170636	-2.310291	-2.124406
H	0.563496	-3.626914	-1.007780
H	-1.774911	-3.015318	1.036242
H	-0.872154	-1.872266	2.027127
H	-0.107203	-3.377620	1.497446
H	-2.538404	1.274404	-2.152777
H	-2.127893	0.962156	2.091185
H	-4.417475	-0.311941	-2.092321
H	-4.019526	-0.616253	2.156739
H	-5.160297	-1.275301	0.063169

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	2.106248
S1	C8	1.835352
P2	O3	1.587192
P2	O5	1.471521
P2	O4	1.599721
O3	C6	1.441697
O4	C7	1.442440
C6	H19	1.096642
C6	C9	1.514431
C6	C10	1.514364
C7	C11	1.513713
C7	H20	1.094840
C7	C12	1.514858
C8	H22	1.087690
C8	C13	1.497217
C8	H21	1.090938
C9	H24	1.090210
C9	H25	1.089598
C9	H23	1.090483
C10	H26	1.088901
C10	H27	1.090519
C10	H28	1.090338
C11	H31	1.091083
C11	H30	1.089815
C11	H29	1.089917
C12	H33	1.088784
C12	H32	1.090134
C12	H34	1.091000
C13	C15	1.390209
C13	C14	1.393465
C14	H35	1.083717
C14	C16	1.384220
C15	C17	1.388466
C15	H36	1.081755
C16	H37	1.082168
C16	C18	1.389349
C17	H38	1.082099
C17	C18	1.385595
C18	H39	1.082160

Total SCF energy

	Value	Units
Total Energy	-1473.46773558	Eh
Nuclear Repulsion	1771.62643923	Eh
Electronic Energy	-3245.09417481	Eh
One Electron Energy	-5544.31807651	Eh
Two Electron Energy	2299.22390170	Eh
Potential Energy	-2942.12436750	Eh
Kinetic Energy	1468.65663193	Eh
Virial Ratio	2.00327585
Dispersion correction	-0.021636953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.05343	-4.28043	-0.22700
y	-11.78385	11.30054	-0.48331
z	-5.97113	4.75270	-1.21843
μ [Debye]			3.38134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.46773558	Eh
Final Single Point Energy	-1473.48937253
Nuclear Repulsion	1771.62643923	Eh
Dispersion correction	-0.021636953	Eh

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