Quinalphos_CONF41_octanol

Title:	Quinalphos_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393266
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Quinalphos_CONF41_octanol
S	1.696773	0.531726	2.421704
P	1.922746	-0.041494	0.614178
O	0.841595	-1.163517	0.077575
O	1.930846	1.049952	-0.537353
O	3.251860	-0.870451	0.385386
N	-0.950217	0.255473	0.118692
N	-2.574223	-1.937747	-0.464196
C	-2.292091	0.409298	-0.010897
C	-3.114209	-0.701792	-0.304521
C	-0.477715	-0.932031	-0.036524
C	1.460645	2.407349	-0.394039
C	3.697393	-1.378391	-0.894521
C	-2.871277	1.681845	0.144615
C	-4.504309	-0.523980	-0.434083
C	-1.292253	-2.061665	-0.333878
C	-4.227728	1.829523	0.015321
C	-5.049392	0.722855	-0.274599
C	0.756940	2.815597	-1.661320
C	5.024507	-2.058691	-0.685400
H	0.797242	2.485386	0.466772
H	2.331866	3.036285	-0.206050
H	2.959071	-2.081750	-1.283617
H	3.793127	-0.552937	-1.601512
H	-2.231567	2.526380	0.367683
H	-5.121253	-1.384710	-0.658513
H	-0.844825	-3.041938	-0.456531
H	-4.675834	2.807035	0.136773
H	-0.121745	2.199080	-1.849070
H	0.426997	3.850719	-1.565721
H	1.416452	2.756679	-2.527794
H	5.778696	-1.364392	-0.314309
H	4.943852	-2.893686	0.010864
H	5.374271	-2.452674	-1.639999
H	-6.117696	0.863491	-0.372276

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	1.909658
P2	O4	1.586614
P2	O5	1.583054
P2	O3	1.647958
O3	C10	1.344315
O4	C11	1.443660
O5	C12	1.447296
N6	C8	1.356865
N6	C10	1.287445
N7	C15	1.294521
N7	C9	1.358185
C8	C13	1.406775
C8	C9	1.413016
C9	C14	1.407402
C10	C15	1.424066
C11	C18	1.505944
C11	H21	1.090837
C11	H20	1.089582
C12	H23	1.091043
C12	C19	1.505912
C12	H22	1.091434
C13	C16	1.370578
C13	H24	1.082695
C14	H25	1.082518
C14	C17	1.370091
C15	H26	1.084514
C16	H27	1.082164
C16	C17	1.408510
C17	H34	1.081939
C18	H30	1.090507
C18	H28	1.089693
C18	H29	1.090632
C19	H31	1.090211
C19	H33	1.090329
C19	H32	1.090186

Solvation input


CPCM Dielectric	-0.02150455Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1541.25023884	Eh
Nuclear Repulsion	1776.51483602	Eh
Electronic Energy	-3317.76507486	Eh
One Electron Energy	-5646.34318562	Eh
Two Electron Energy	2328.57811076	Eh
Potential Energy	-3077.61219605	Eh
Kinetic Energy	1536.36195720	Eh
Virial Ratio	2.00318173
Dispersion correction	-0.015698445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.81181	-6.03887	-0.22706
y	5.89926	-5.34960	0.54966
z	-12.31466	10.17645	-2.13821
μ [Debye]			5.64119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.25023884	Eh
Final Single Point Energy	-1541.26593729
CPCM Dielectric	-0.02150455	Eh
Nuclear Repulsion	1776.51483602	Eh
Dispersion correction	-0.015698445	Eh

Report data

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