Coumaphos_CONF27_gas

Title:	Coumaphos_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385609
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_CONF27_gas
Cl	6.155020	0.671824	0.272655
S	-3.111758	0.152513	1.816788
P	-3.069779	-0.331140	-0.032970
O	-1.647807	-0.836110	-0.620306
O	2.947916	-1.490358	-0.358335
O	-4.005118	-1.531112	-0.492006
O	-3.421957	0.795965	-1.101287
O	5.088834	-1.980476	-0.290759
C	2.148016	0.735918	-0.023280
C	1.926547	-0.616721	-0.278951
C	3.508442	1.196849	0.163312
C	-0.429259	-0.272744	-0.396147
C	0.653231	-1.130145	-0.457708
C	1.029079	1.570346	0.034539
C	-0.248113	1.087504	-0.151892
C	4.496618	0.282356	0.074109
C	3.744105	2.643216	0.445563
C	4.251601	-1.137680	-0.200531
C	-4.383314	-2.601842	0.387666
C	-4.599068	1.602648	-0.937549
C	-5.795585	-2.402855	0.882942
C	-4.234458	2.984119	-0.449285
H	0.512819	-2.185319	-0.649560
H	1.156190	2.626408	0.227378
H	-1.085763	1.767843	-0.112889
H	3.230539	2.940710	1.361162
H	3.351087	3.259657	-0.364334
H	4.797748	2.874211	0.561588
H	-3.689893	-2.672876	1.228474
H	-4.293168	-3.514736	-0.200719
H	-5.303616	1.129111	-0.248354
H	-5.074222	1.638898	-1.917605
H	-6.097081	-3.257481	1.488910
H	-5.868044	-1.509961	1.503343
H	-6.497984	-2.315249	0.054468
H	-3.527434	3.467539	-1.122765
H	-3.800642	2.942807	0.548796
H	-5.128757	3.605696	-0.402565

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	1.715052
S2	P3	1.912403
P3	O7	1.592387
P3	O6	1.589184
P3	O4	1.619248
O4	C12	1.361061
O5	C10	1.346380
O5	C18	1.359735
O6	C19	1.436425
O7	C20	1.436363
O8	C18	1.191388
C9	C14	1.397009
C9	C11	1.448459
C9	C10	1.394291
C10	C13	1.384519
C11	C17	1.492374
C11	C16	1.349350
C12	C13	1.382285
C12	C15	1.393825
C13	H23	1.081626
C14	H24	1.081023
C14	C15	1.378083
C15	H25	1.079833
C16	C18	1.466957
C17	H28	1.084889
C17	H26	1.091134
C17	H27	1.091053
C19	C21	1.509769
C19	H29	1.092171
C19	H30	1.089816
C20	C22	1.509902
C20	H32	1.089768
C20	H31	1.093442
C21	H34	1.089682
C21	H33	1.090176
C21	H35	1.089683
C22	H37	1.089068
C22	H38	1.090097
C22	H36	1.089566

Total SCF energy

	Value	Units
Total Energy	-2119.23092937	Eh
Nuclear Repulsion	2281.84886216	Eh
Electronic Energy	-4401.07979153	Eh
One Electron Energy	-7450.78676245	Eh
Two Electron Energy	3049.70697092	Eh
Potential Energy	-4232.56223501	Eh
Kinetic Energy	2113.33130564	Eh
Virial Ratio	2.00279162
Dispersion correction	-0.018270524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.24204	37.83647	-2.40556
y	9.58621	-8.15875	1.42746
z	0.97307	-1.16106	-0.18798
μ [Debye]			7.12597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.23092937	Eh
Final Single Point Energy	-2119.24919989
Nuclear Repulsion	2281.84886216	Eh
Dispersion correction	-0.018270524	Eh

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