Cadusafos_CONF837_gas

Title:	Cadusafos_CONF837_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387082
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H23O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Cadusafos_CONF837_gas
S	1.706252	-0.349802	-0.228842
S	-1.378950	-1.105879	-1.043103
P	-0.247293	0.291923	0.003457
O	-0.299249	1.561264	-0.979760
O	-0.678060	0.524551	1.401635
C	2.557299	0.783296	0.962673
C	-1.894818	-2.211315	0.341415
C	3.913539	1.157711	0.373896
C	-3.191282	-2.901323	-0.071644
C	2.662060	0.109321	2.317983
C	-0.791980	-3.198919	0.674535
C	3.835994	2.015401	-0.878770
C	-4.377461	-1.964878	-0.241942
C	-1.473692	2.386104	-1.011394
C	-1.398422	3.508111	-0.000906
H	1.948548	1.686433	1.049135
H	-2.087507	-1.562519	1.197498
H	4.490822	0.248946	0.178413
H	4.462769	1.697372	1.151624
H	-3.027272	-3.479945	-0.985626
H	-3.418720	-3.634125	0.708466
H	1.675711	-0.124262	2.712911
H	3.164618	0.770065	3.027618
H	3.236971	-0.815144	2.254215
H	-0.561590	-3.835668	-0.180055
H	-1.103009	-3.839868	1.502061
H	0.125291	-2.692643	0.972335
H	4.833190	2.276892	-1.232023
H	3.299357	2.945294	-0.684647
H	3.318143	1.500854	-1.687194
H	-4.555053	-1.389191	0.667481
H	-5.285578	-2.525952	-0.460667
H	-4.221861	-1.256189	-1.054616
H	-2.371073	1.780284	-0.854883
H	-1.523003	2.779347	-2.026702
H	-1.388668	3.123256	1.017126
H	-0.507023	4.115845	-0.153752
H	-2.267146	4.157968	-0.111117

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	C6	1.851459
S1	P3	2.069326
S2	C7	1.845264
S2	P3	2.080814
P3	O4	1.606438
P3	O5	1.481411
O4	C14	1.435506
C6	C8	1.525199
C6	C10	1.517261
C6	H16	1.092570
C7	H17	1.091304
C7	C11	1.517426
C7	C9	1.525630
C8	H19	1.094417
C8	C12	1.520137
C8	H18	1.094223
C9	H20	1.094105
C9	C13	1.520839
C9	H21	1.094211
C10	H23	1.092121
C10	H22	1.087848
C10	H24	1.090516
C11	H25	1.090345
C11	H26	1.091950
C11	H27	1.089214
C12	H29	1.091038
C12	H28	1.089755
C12	H30	1.089256
C13	H31	1.090873
C13	H32	1.089643
C13	H33	1.089445
C14	H34	1.093986
C14	H35	1.089918
C14	C15	1.511837
C15	H36	1.088392
C15	H38	1.090478
C15	H37	1.089631

Total SCF energy

	Value	Units
Total Energy	-1683.30942534	Eh
Nuclear Repulsion	1567.06739910	Eh
Electronic Energy	-3250.37682444	Eh
One Electron Energy	-5431.58608804	Eh
Two Electron Energy	2181.20926360	Eh
Potential Energy	-3361.88739576	Eh
Kinetic Energy	1678.57797042	Eh
Virial Ratio	2.00281873
Dispersion correction	-0.017189688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19671	0.12321	-0.07350
y	2.08723	-1.92232	0.16491
z	6.40356	-6.44855	-0.04498
μ [Debye]			0.47295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30942534	Eh
Final Single Point Energy	-1683.32661503
Nuclear Repulsion	1567.0673991	Eh
Dispersion correction	-0.017189688	Eh

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