Mecarbam_CONF903_water

Title:	Mecarbam_CONF903_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382259
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_CONF903_water
S	-1.292256	1.464631	0.874365
S	-4.124888	0.009595	0.187203
P	-2.224950	-0.123471	-0.093694
O	-1.690734	-0.150489	-1.598910
O	-1.472315	-1.456714	0.369748
O	4.088203	-0.575635	-0.587810
O	0.800846	0.096174	2.376628
O	2.773364	1.190848	-0.970858
N	2.412918	-0.201466	0.830221
C	0.434072	1.259126	0.340564
C	1.216576	0.353096	1.269405
C	-2.333613	0.582950	-2.662894
C	-1.705056	-2.006538	1.685933
C	3.040957	-1.232752	1.662176
C	3.074029	0.220493	-0.316065
C	-2.121691	2.074314	-2.574570
C	-2.650098	-3.178142	1.609529
C	4.918339	-0.260830	-1.723933
C	5.906168	0.841953	-1.428968
H	0.868024	2.260318	0.363274
H	0.454926	0.933199	-0.694958
H	-3.397225	0.338424	-2.674016
H	-1.888778	0.183897	-3.572146
H	-2.086629	-1.238689	2.362739
H	-0.729061	-2.314406	2.056079
H	3.118323	-2.171310	1.119056
H	2.432957	-1.400618	2.541331
H	4.029388	-0.918175	1.989245
H	-1.064315	2.329765	-2.500538
H	-2.648410	2.517834	-1.730396
H	-2.512108	2.532604	-3.483785
H	-3.639336	-2.874544	1.268778
H	-2.755128	-3.617203	2.601961
H	-2.271099	-3.951436	0.941299
H	4.293969	-0.025207	-2.585942
H	5.437179	-1.193840	-1.933316
H	5.423845	1.804471	-1.264909
H	6.519503	0.604398	-0.559806
H	6.572876	0.947989	-2.285251

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	C10	1.818622
S1	P3	2.080655
S2	P3	1.925195
P3	O4	1.597433
P3	O5	1.599617
O4	C12	1.443360
O5	C13	1.445274
O6	C18	1.441875
O6	C15	1.317655
O7	C11	1.210282
O8	C15	1.208612
N9	C14	1.466333
N9	C15	1.388916
N9	C11	1.389840
C10	H21	1.085803
C10	H20	1.091428
C10	C11	1.515239
C12	C16	1.508933
C12	H23	1.088054
C12	H22	1.091415
C13	C17	1.507182
C13	H25	1.088282
C13	H24	1.092363
C14	H26	1.087132
C14	H27	1.082015
C14	H28	1.087625
C16	H30	1.089391
C16	H29	1.090312
C16	H31	1.090471
C17	H33	1.090288
C17	H32	1.089438
C17	H34	1.090025
C18	H36	1.087908
C18	H35	1.090145
C18	C19	1.509616
C19	H39	1.090396
C19	H37	1.089032
C19	H38	1.089979

Solvation input


CPCM Dielectric	-0.03398257Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1961.98696131	Eh
Nuclear Repulsion	2095.91714129	Eh
Electronic Energy	-4057.90410260	Eh
One Electron Energy	-6869.86144756	Eh
Two Electron Energy	2811.95734497	Eh
Potential Energy	-3918.32393945	Eh
Kinetic Energy	1956.33697814	Eh
Virial Ratio	2.00288804
Dispersion correction	-0.019591565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.55044	-14.25580	3.29464
y	-5.13633	4.33615	-0.80018
z	-7.62234	6.27232	-1.35002
μ [Debye]			9.27583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98696131	Eh
Final Single Point Energy	-1962.00655288
CPCM Dielectric	-0.03398257	Eh
Nuclear Repulsion	2095.91714129	Eh
Dispersion correction	-0.019591565	Eh

Report data

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