Quinalphos_CONF2_octanol

Title:	Quinalphos_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393277
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_CONF2_octanol
S	1.232392	2.329304	0.063308
P	1.587913	0.557314	-0.567003
O	0.394536	-0.160423	-1.441556
O	2.667518	0.379022	-1.717667
O	2.001585	-0.543050	0.501710
N	-1.089876	-0.249376	0.295159
N	-3.018815	-1.113968	-1.523355
C	-2.355303	-0.511408	0.708894
C	-3.332371	-0.948596	-0.212865
C	-0.835004	-0.408273	-0.956402
C	3.875480	1.161587	-1.788107
C	1.758504	-0.440361	1.922368
C	-2.699065	-0.346136	2.062956
C	-4.641371	-1.211922	0.233825
C	-1.807999	-0.850343	-1.897959
C	-3.980110	-0.607358	2.473470
C	-4.956441	-1.041816	1.556091
C	4.924771	0.696388	-0.809406
C	3.016407	-0.042339	2.650562
H	4.220667	1.040977	-2.813712
H	3.635215	2.216383	-1.638394
H	0.953318	0.267565	2.118137
H	1.417245	-1.428435	2.229812
H	-1.940807	-0.009958	2.758348
H	-5.382062	-1.544698	-0.482090
H	-1.544694	-0.974116	-2.942646
H	-4.247614	-0.478770	3.514125
H	4.646627	0.902352	0.224317
H	5.125778	-0.370299	-0.912254
H	5.854041	1.231265	-1.010755
H	3.837429	-0.732021	2.451753
H	3.331711	0.967375	2.385735
H	2.822262	-0.058682	3.724228
H	-5.961711	-1.240821	1.903316

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	1.914063
P2	O4	1.587880
P2	O5	1.588733
P2	O3	1.644426
O3	C10	1.344832
O4	C11	1.441021
O5	C12	1.444958
N6	C10	1.287095
N6	C8	1.356887
N7	C9	1.357590
N7	C15	1.294566
C8	C13	1.406759
C8	C9	1.412599
C9	C14	1.407961
C10	C15	1.424316
C11	H20	1.088837
C11	H21	1.092124
C11	C18	1.508402
C12	H23	1.089619
C12	C19	1.506986
C12	H22	1.089867
C13	C16	1.370341
C13	H24	1.082377
C14	C17	1.369888
C14	H25	1.082542
C15	H26	1.084445
C16	H27	1.082153
C16	C17	1.408389
C17	H34	1.082006
C18	H30	1.090953
C18	H28	1.090123
C18	H29	1.090322
C19	H31	1.090534
C19	H33	1.091200
C19	H32	1.090446

Solvation input


CPCM Dielectric	-0.01955321Eh
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	-1541.24904572	Eh
Nuclear Repulsion	1776.77856866	Eh
Electronic Energy	-3318.02761439	Eh
One Electron Energy	-5647.14072652	Eh
Two Electron Energy	2329.11311213	Eh
Potential Energy	-3077.61322382	Eh
Kinetic Energy	1536.36417809	Eh
Virial Ratio	2.00317950
Dispersion correction	-0.015864243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.48143	-13.80420	0.67723
y	-1.34233	0.64345	-0.69888
z	10.91463	-9.89929	1.01533
μ [Debye]			3.57480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.24904572	Eh
Final Single Point Energy	-1541.26490997
CPCM Dielectric	-0.01955321	Eh
Nuclear Repulsion	1776.77856866	Eh
Dispersion correction	-0.015864243	Eh

Report data

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