Mecarbam_CONF912_octanol

Title:	Mecarbam_CONF912_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382342
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO5PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Mecarbam_CONF912_octanol
S	-1.188253	-0.284106	1.925033
S	-4.021951	-0.516621	0.283329
P	-2.113601	-0.456064	0.064909
O	-1.496696	0.707841	-0.844818
O	-1.413457	-1.673216	-0.699415
O	3.921429	0.691194	-0.924807
O	0.491009	2.091451	1.567934
O	3.050046	-0.783487	0.512485
N	2.114881	1.297395	0.225495
C	0.562437	-0.275430	1.420041
C	1.045186	1.126272	1.099152
C	-2.010173	2.052209	-0.782970
C	-1.957767	-3.006239	-0.692354
C	2.368074	2.645786	-0.285434
C	3.038713	0.295423	-0.029263
C	-1.342698	2.856471	-1.866973
C	-1.803340	-3.709734	0.633388
C	4.943039	-0.238100	-1.329980
C	4.438391	-1.223116	-2.356502
H	0.712959	-0.986521	0.613589
H	1.115656	-0.656533	2.280899
H	-1.811764	2.477646	0.202594
H	-3.091931	2.031612	-0.929898
H	-1.405926	-3.528307	-1.472649
H	-3.006588	-2.968545	-0.993167
H	1.509220	3.273343	-0.079698
H	2.517909	2.620264	-1.361233
H	3.239799	3.094168	0.190082
H	-0.260115	2.890782	-1.738115
H	-1.714618	3.880572	-1.830692
H	-1.564383	2.455954	-2.857231
H	-2.126989	-4.745175	0.517391
H	-2.417628	-3.260021	1.413633
H	-0.765809	-3.722736	0.967777
H	5.358787	-0.742873	-0.456960
H	5.722657	0.392627	-1.753608
H	3.684430	-1.897062	-1.951395
H	4.021516	-0.712146	-3.225070
H	5.275025	-1.832515	-2.700882

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	P3	2.084682
S1	C10	1.822089
S2	P3	1.921763
P3	O4	1.600890
P3	O5	1.598703
O4	C12	1.440420
O5	C13	1.439887
O6	C18	1.439250
O6	C15	1.318264
O7	C11	1.207659
O8	C15	1.207338
N9	C15	1.386476
N9	C11	1.391692
N9	C14	1.464006
C10	H21	1.091956
C10	H20	1.085667
C10	C11	1.516834
C12	H23	1.091885
C12	H22	1.091650
C12	C16	1.505796
C13	H25	1.091758
C13	H24	1.089010
C13	C17	1.508756
C14	H26	1.083414
C14	H27	1.086483
C14	H28	1.089526
C16	H29	1.090765
C16	H30	1.090148
C16	H31	1.090949
C17	H34	1.090163
C17	H33	1.090126
C17	H32	1.091028
C18	H36	1.088614
C18	H35	1.090782
C18	C19	1.509528
C19	H39	1.090835
C19	H38	1.090544
C19	H37	1.089391

Solvation input


CPCM Dielectric	-0.02799586Eh
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	-1961.99643438	Eh
Nuclear Repulsion	2116.02997818	Eh
Electronic Energy	-4078.02641256	Eh
One Electron Energy	-6909.81390708	Eh
Two Electron Energy	2831.78749452	Eh
Potential Energy	-3918.33646914	Eh
Kinetic Energy	1956.34003476	Eh
Virial Ratio	2.00289132
Dispersion correction	-0.020223157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.37122	-13.49493	2.87628
y	-1.32207	1.18197	-0.14010
z	-14.57781	12.78464	-1.79317
μ [Debye]			8.62269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99643438	Eh
Final Single Point Energy	-1962.01665754
CPCM Dielectric	-0.02799586	Eh
Nuclear Repulsion	2116.02997818	Eh
Dispersion correction	-0.020223157	Eh

Report data

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