Coumaphos_CONF2_gas

Title:	Coumaphos_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385614
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClO5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Coumaphos_CONF2_gas
Cl	6.006690	-0.047422	0.347320
S	-2.740949	-0.338637	1.863584
P	-2.944232	-0.218087	-0.032233
O	-1.900872	0.743561	-0.821854
O	2.255179	-1.179126	0.399375
O	-2.778849	-1.557132	-0.875911
O	-4.310523	0.377167	-0.586710
O	4.120293	-2.158982	1.025620
C	2.228731	1.033055	-0.497106
C	1.573647	-0.128871	-0.096067
C	3.669942	1.100886	-0.373825
C	-0.549737	0.777967	-0.678379
C	0.196618	-0.274785	-0.182333
C	1.439979	2.073134	-1.000223
C	0.072467	1.957171	-1.088385
C	4.305891	0.025577	0.136165
C	4.371511	2.344189	-0.810277
C	3.605259	-1.189839	0.562128
C	-3.162176	-2.836361	-0.352130
C	-5.081271	1.340046	0.143764
C	-4.660852	-2.996922	-0.236853
C	-4.465550	2.720978	0.113219
H	-0.249945	-1.202660	0.145039
H	1.905867	2.993076	-1.324712
H	-0.527910	2.768350	-1.476254
H	4.008263	3.205438	-0.247499
H	4.180636	2.540065	-1.866550
H	5.445569	2.281395	-0.669853
H	-2.683401	-2.989215	0.618219
H	-2.744714	-3.557488	-1.053065
H	-5.211597	0.997505	1.173087
H	-6.057044	1.337760	-0.339821
H	-5.158904	-2.790202	-1.183155
H	-4.890673	-4.023215	0.049735
H	-5.077859	-2.342864	0.528669
H	-5.148023	3.430177	0.581764
H	-4.282509	3.053362	-0.907903
H	-3.526932	2.755186	0.666120

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.715410
S2	P3	1.910492
P3	O4	1.623844
P3	O7	1.590133
P3	O6	1.591284
O4	C12	1.359167
O5	C18	1.359897
O5	C10	1.346471
O6	C19	1.434473
O7	C20	1.433451
O8	C18	1.191353
C9	C11	1.448064
C9	C10	1.392853
C9	C14	1.398936
C10	C13	1.387423
C11	C17	1.492813
C11	C16	1.349374
C12	C13	1.382532
C12	C15	1.394907
C13	H23	1.080529
C14	H24	1.081036
C14	C15	1.375249
C15	H25	1.081160
C16	C18	1.466140
C17	H28	1.085017
C17	H26	1.091063
C17	H27	1.091106
C19	C21	1.511654
C19	H30	1.088857
C19	H29	1.092779
C20	C22	1.512289
C20	H31	1.092623
C20	H32	1.089033
C21	H35	1.089821
C21	H34	1.090059
C21	H33	1.089163
C22	H38	1.089896
C22	H36	1.090077
C22	H37	1.089345

Total SCF energy

	Value	Units
Total Energy	-2119.23150945	Eh
Nuclear Repulsion	2311.61177196	Eh
Electronic Energy	-4430.84328141	Eh
One Electron Energy	-7510.45307169	Eh
Two Electron Energy	3079.60979028	Eh
Potential Energy	-4232.56212520	Eh
Kinetic Energy	2113.33061575	Eh
Virial Ratio	2.00279222
Dispersion correction	-0.018609610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.70844	32.00673	-1.70171
y	8.13704	-6.55343	1.58361
z	-5.46770	4.32306	-1.14464
μ [Debye]			6.58608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.23150945	Eh
Final Single Point Energy	-2119.25011906
Nuclear Repulsion	2311.61177196	Eh
Dispersion correction	-0.018609610	Eh

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